Cas no 4430-41-5 (1-Isothiocyanato-8-(methylsulfenyl)-octane)
1-Isothiocyanato-8-(methylsulfenyl)-octane is a sulfur-containing organic compound characterized by its isothiocyanate (–N=C=S) and methylsulfenyl (–S–CH?) functional groups. This molecule is of interest in synthetic and medicinal chemistry due to its potential as a versatile intermediate for the development of bioactive compounds, particularly those involving sulfur-based reactivity. The isothiocyanate group enables selective conjugation with amines or thiols, making it useful for derivatization or crosslinking applications. Meanwhile, the methylsulfenyl moiety may contribute to unique redox or ligand-binding properties. Its linear octane backbone provides moderate hydrophobicity, balancing solubility in organic and aqueous-organic systems. The compound's dual functionality allows for tailored modifications in drug discovery, material science, or agrochemical research.
4430-41-5 structure
Product Name:1-Isothiocyanato-8-(methylsulfenyl)-octane
CAS No:4430-41-5
MF:C10H19NS2
MW:217.394560098648
CID:1516282
PubChem ID:10171359
Update Time:2025-10-21
1-Isothiocyanato-8-(methylsulfenyl)-octane Chemical and Physical Properties
Names and Identifiers
-
- Octane, 1-isothiocyanato-8-(methylthio)-
- 1-ISOTHIOCYANATO-8-(METHYLSULFENYL)-OCTANE
- Isothiocyanic acid, 8-(methylthio)octyl ester
- 8-(methylsulfanyl)octylisothiocyanate
- 1-isothiocyanato-8-methylsulfanyloctane
- SCHEMBL3115548
- 4430-41-5
- 8-(Methylthio)octyl isothiocyanate
- DTXSID701285878
- YBD9CH2886
- 1-Isothiocyanato-8-(methylthio)octane
- 8-(methylthio)octylisothiocyanate
- 8-methylthiooctyl isothiocyanate
- Jirsutin
- (8-Isothiocyanatooctyl)(methyl)sulfane
- BFBMDZOSZQDEKW-UHFFFAOYSA-N
- 1-isothiocyanato-8-(methylsulfanyl)octane
- CHEBI:136947
- 1-Isothiocyanato-8-(methylsulfenyl)-octane
-
- Inchi： 1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3
- InChI Key： BFBMDZOSZQDEKW-UHFFFAOYSA-N
- SMILES： S(C)CCCCCCCCN=C=S
Computed Properties
- Exact Mass: 217.09607
- Monoisotopic Mass: 217.09589196g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 9
- Complexity: 142
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.8
- Topological Polar Surface Area: 69.8?2
Experimental Properties
- PSA: 12.36
1-Isothiocyanato-8-(methylsulfenyl)-octane Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| TRC | I905618-100mg |
1-Isothiocyanato-8-(methylsulfenyl)-octane |
4430-41-5 | 100mg |
$701.00 | 2023-05-18 | ||
| TRC | I905618-250mg |
1-Isothiocyanato-8-(methylsulfenyl)-octane |
4430-41-5 | 250mg |
$1395.00 | 2023-05-18 | ||
| LKT Labs | I7359-5mg |
1-Isothiocyanato-8-(methylsulfenyl)-octane |
4430-41-5 | ≥98% | 5mg |
$93.00 | 2024-05-21 | |
| LKT Labs | I7359-25mg |
1-Isothiocyanato-8-(methylsulfenyl)-octane |
4430-41-5 | ≥98% | 25mg |
$186.00 | 2024-05-21 | |
| LKT Labs | I7359-50mg |
1-Isothiocyanato-8-(methylsulfenyl)-octane |
4430-41-5 | ≥98% | 50mg |
$309.50 | 2024-05-21 | |
| LKT Labs | I7359-100mg |
1-Isothiocyanato-8-(methylsulfenyl)-octane |
4430-41-5 | ≥98% | 100mg |
$515.90 | 2024-05-21 | |
| SHENG KE LU SI SHENG WU JI SHU | sc-396787-100 mg |
1-Isothiocyanato-8-(methylsulfenyl)-octane, |
4430-41-5 | 100MG |
￥4,798.00 | 2023-07-11 | ||
| SHENG KE LU SI SHENG WU JI SHU | sc-396787-100mg |
1-Isothiocyanato-8-(methylsulfenyl)-octane, |
4430-41-5 | 100mg |
￥4798.00 | 2023-09-05 | ||
| LKT Labs | I7359-5 mg |
1-Isothiocyanato-8-(methylsulfenyl)-octane |
4430-41-5 | ≥98% | 5mg |
$88.60 | 2023-07-11 | |
| LKT Labs | I7359-25 mg |
1-Isothiocyanato-8-(methylsulfenyl)-octane |
4430-41-5 | ≥98% | 25mg |
$177.10 | 2023-07-11 |
1-Isothiocyanato-8-(methylsulfenyl)-octane Related Literature
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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