Cas no 4527-48-4 (Benzenethiol, 4-octyl-)
Benzenethiol, 4-octyl- structure
Product Name:Benzenethiol, 4-octyl-
CAS No:4527-48-4
MF:C14H22S
MW:222.389482975006
CID:1516613
PubChem ID:12582789
Update Time:2025-04-21
Benzenethiol, 4-octyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzenethiol, 4-octyl-
- 4-octylbenzenethiol
- DTXSID50503339
- SCHEMBL616542
- 4-Octylbenzene-1-thiol
- 4527-48-4
-
- Inchi： 1S/C14H22S/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
- InChI Key： FTZVZGXEBXVWMD-UHFFFAOYSA-N
- SMILES： SC1C=CC(=CC=1)CCCCCCCC
Computed Properties
- Exact Mass: 222.14436
- Monoisotopic Mass: 222.14422188g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 15
- Rotatable Bond Count: 7
- Complexity: 136
- 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: 5.8
- Topological Polar Surface Area: 1?2
Experimental Properties
- PSA: 0
Benzenethiol, 4-octyl- Related Literature
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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