2-chloro-1,3-benzothiazole-6-thiol

C7H4ClNS2 — CID 70528967

IUPAC2-chloro-1,3-benzothiazole-6-thiol
SMILESSc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C7H4ClNS2/c8-7-9-5-2-1-4(10)3-6(5)11-7/h1-3,10H
InChIKeySTNWFUXHJJRXPY-UHFFFAOYSA-N
MW201.70 g/mol
LogP3.24
Rot. Bonds

About 2-chloro-1,3-benzothiazole-6-thiol

2-chloro-1,3-benzothiazole-6-thiol (PubChem CID 70528967) has the molecular formula C7H4ClNS2 and a molecular weight of 201.70 g/mol. Its IUPAC name is 2-chloro-1,3-benzothiazole-6-thiol.

Molecular Properties

Compound Name2-chloro-1,3-benzothiazole-6-thiol
PubChem CID70528967
Molecular FormulaC7H4ClNS2
Molecular Weight201.70 g/mol
Exact Mass200.95
IUPAC Name2-chloro-1,3-benzothiazole-6-thiol
SMILESSc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C7H4ClNS2/c8-7-9-5-2-1-4(10)3-6(5)11-7/h1-3,10H
InChIKeySTNWFUXHJJRXPY-UHFFFAOYSA-N
XLogP3.24
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-methyl-1,3-benzothiazole
CID 2049866
2,5,6-trichloro-1,3-benzothiazole
CID 22125400
(6-sulfanyl-1,3-benzothiazol-2-yl) carbamate
CID 90695465
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-chloro-1,3-benzothiazole-6-sulfinate
CID 118579972
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-5-sulfanylbenzamide
CID 107020050
acetic acid;2-chloro-1,3-benzothiazol-6-ol
CID 70388805
6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene
CID 139356971
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid
CID 87233746
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-sulfanylphenyl)acetamide
CID 107020051
3-(2-chloro-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanenitrile
CID 171870458

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-benzothiazole-6-thiol?
The IUPAC name of 2-chloro-1,3-benzothiazole-6-thiol (CID 70528967) is 2-chloro-1,3-benzothiazole-6-thiol.
What is the SMILES notation for 2-chloro-1,3-benzothiazole-6-thiol?
The canonical SMILES for 2-chloro-1,3-benzothiazole-6-thiol is Sc1ccc2nc(Cl)sc2c1.
What is the InChIKey of 2-chloro-1,3-benzothiazole-6-thiol?
The InChIKey is STNWFUXHJJRXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNS2/c8-7-9-5-2-1-4(10)3-6(5)11-7/h1-3,10H.
What are the key properties of 2-chloro-1,3-benzothiazole-6-thiol?
2-chloro-1,3-benzothiazole-6-thiol has a molecular weight of 201.70 g/mol, XLogP of 3.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-benzothiazole-6-thiol is sourced from PubChem (CID 70528967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).