Cas no 171874-45-6 (2(3H)-Benzothiazolethione,6-(hydroxymethyl)-)
171874-45-6 structure
Product Name:2(3H)-Benzothiazolethione,6-(hydroxymethyl)-
CAS No:171874-45-6
MF:C8H7NOS2
MW:197.277279138565
CID:111419
PubChem ID:19417452
Update Time:2025-04-18
2(3H)-Benzothiazolethione,6-(hydroxymethyl)- Chemical and Physical Properties
Names and Identifiers
-
- 2(3H)-Benzothiazolethione,6-(hydroxymethyl)-
- 6-(hydroxymethyl)-3H-1,3-benzothiazole-2-thione
- 2-Mercaptobenzothiazole-6-methanol
- 6-hydroxymethyl-2-mercaptobenzothiazole
- 2(3H)-Benzothiazolethione,6-(hydroxymethyl)-(9CI)
- ZWWJKJVHIUOXEK-UHFFFAOYSA-N
- 171874-45-6
- 6-(Hydroxymethyl)-1,3-benzothiazole-2(3H)-thione
- AKOS006290249
- DTXSID60598655
- SCHEMBL8781342
-
- Inchi： 1S/C8H7NOS2/c10-4-5-1-2-6-7(3-5)12-8(11)9-6/h1-3,10H,4H2,(H,9,11)
- InChI Key： ZWWJKJVHIUOXEK-UHFFFAOYSA-N
- SMILES： S1C(NC2C=CC(CO)=CC1=2)=S
Computed Properties
- Exact Mass: 196.99700
- Monoisotopic Mass: 196.99690619g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 198
- 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: 1.5
- Topological Polar Surface Area: 89.6?2
Experimental Properties
- PSA: 100.16000
- LogP: 2.07730
2(3H)-Benzothiazolethione,6-(hydroxymethyl)- Related Literature
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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