6-chloro-3H-1,3-benzothiazole-2-thione

C7H4ClNS2 — CID 3034649

IUPAC6-chloro-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2s1
InChIInChI=1S/C7H4ClNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
InChIKeyCLHLOHAQAADLRA-UHFFFAOYSA-N
MW201.70 g/mol
LogP3.61
Rot. Bonds

About 6-chloro-3H-1,3-benzothiazole-2-thione

6-chloro-3H-1,3-benzothiazole-2-thione (PubChem CID 3034649) has the molecular formula C7H4ClNS2 and a molecular weight of 201.70 g/mol. Its IUPAC name is 6-chloro-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name6-chloro-3H-1,3-benzothiazole-2-thione
PubChem CID3034649
Molecular FormulaC7H4ClNS2
Molecular Weight201.70 g/mol
Exact Mass200.95
IUPAC Name6-chloro-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2s1
InChIInChI=1S/C7H4ClNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
InChIKeyCLHLOHAQAADLRA-UHFFFAOYSA-N
XLogP3.61
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptobenzothiazole
CID 697993
5-Chloro-2-mercaptobenzothiazole
CID 2723842
2(3H)-Benzothiazolone, 5-chloro-
CID 603829
7-Chloro-2-mercaptobenzothiazole
CID 11171663
Zinc di(benzothiazol-2-yl) disulphide
CID 21930509
4-chlorobenzothiazol-2(3H)-one
CID 94494
4-Chloro-1,3-benzothiazole-2(3H)-thione
CID 22017113
2(3h)-benzothiazolethione, zinc salt
CID 3000735
5-Chloro-2,3-dihydrobenzo[d]thiazole-2-thiol
CID 45487207
6-Fluoro-2-mercaptobenzothiazole
CID 2737353
5-Fluoro-2-mercaptobenzothiazole
CID 2774531
1,3-Benzothiazole-2(3H)-thione--lead (1/1)
CID 20426763

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 6-chloro-3H-1,3-benzothiazole-2-thione (CID 3034649) is 6-chloro-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 6-chloro-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 6-chloro-3H-1,3-benzothiazole-2-thione is S=c1[nH]c2ccc(Cl)cc2s1.
What is the InChIKey of 6-chloro-3H-1,3-benzothiazole-2-thione?
The InChIKey is CLHLOHAQAADLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10).
What are the key properties of 6-chloro-3H-1,3-benzothiazole-2-thione?
6-chloro-3H-1,3-benzothiazole-2-thione has a molecular weight of 201.70 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 3034649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).