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

C7H4ClNS2 — CID 22017113

IUPAC4-chloro-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2c(Cl)cccc2s1
InChIInChI=1S/C7H4ClNS2/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)
InChIKeyMYBFPRUVQGKNIV-UHFFFAOYSA-N
MW201.70 g/mol
LogP3.61
Rot. Bonds

About 4-chloro-3H-1,3-benzothiazole-2-thione

4-chloro-3H-1,3-benzothiazole-2-thione (PubChem CID 22017113) has the molecular formula C7H4ClNS2 and a molecular weight of 201.70 g/mol. Its IUPAC name is 4-chloro-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name4-chloro-3H-1,3-benzothiazole-2-thione
PubChem CID22017113
Molecular FormulaC7H4ClNS2
Molecular Weight201.70 g/mol
Exact Mass200.95
IUPAC Name4-chloro-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2c(Cl)cccc2s1
InChIInChI=1S/C7H4ClNS2/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)
InChIKeyMYBFPRUVQGKNIV-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 4-chloro-3H-1,3-benzothiazole-2-thione (CID 22017113) is 4-chloro-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 4-chloro-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 4-chloro-3H-1,3-benzothiazole-2-thione is S=c1[nH]c2c(Cl)cccc2s1.
What is the InChIKey of 4-chloro-3H-1,3-benzothiazole-2-thione?
The InChIKey is MYBFPRUVQGKNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNS2/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10).
What are the key properties of 4-chloro-3H-1,3-benzothiazole-2-thione?
4-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 4-chloro-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 22017113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).