5-chloro-2,3-dihydro-1,3-benzothiazole-2-thiol

C7H6ClNS2 — CID 45487207

IUPAC5-chloro-2,3-dihydro-1,3-benzothiazole-2-thiol
SMILESSC1Nc2cc(Cl)ccc2S1
InChIInChI=1S/C7H6ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3,7,9-10H
InChIKeyKLBYCJBGZRJSFY-UHFFFAOYSA-N
MW203.72 g/mol
LogP3.07
Rot. Bonds

About 5-chloro-2,3-dihydro-1,3-benzothiazole-2-thiol

5-chloro-2,3-dihydro-1,3-benzothiazole-2-thiol (PubChem CID 45487207) has the molecular formula C7H6ClNS2 and a molecular weight of 203.72 g/mol. Its IUPAC name is 5-chloro-2,3-dihydro-1,3-benzothiazole-2-thiol.

Molecular Properties

Compound Name5-chloro-2,3-dihydro-1,3-benzothiazole-2-thiol
PubChem CID45487207
Molecular FormulaC7H6ClNS2
Molecular Weight203.72 g/mol
Exact Mass202.96
IUPAC Name5-chloro-2,3-dihydro-1,3-benzothiazole-2-thiol
SMILESSC1Nc2cc(Cl)ccc2S1
InChIInChI=1S/C7H6ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3,7,9-10H
InChIKeyKLBYCJBGZRJSFY-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.72
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,3-dihydro-1,3-benzothiazole-2-thiol?
The IUPAC name of 5-chloro-2,3-dihydro-1,3-benzothiazole-2-thiol (CID 45487207) is 5-chloro-2,3-dihydro-1,3-benzothiazole-2-thiol.
What is the SMILES notation for 5-chloro-2,3-dihydro-1,3-benzothiazole-2-thiol?
The canonical SMILES for 5-chloro-2,3-dihydro-1,3-benzothiazole-2-thiol is SC1Nc2cc(Cl)ccc2S1.
What is the InChIKey of 5-chloro-2,3-dihydro-1,3-benzothiazole-2-thiol?
The InChIKey is KLBYCJBGZRJSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3,7,9-10H.
What are the key properties of 5-chloro-2,3-dihydro-1,3-benzothiazole-2-thiol?
5-chloro-2,3-dihydro-1,3-benzothiazole-2-thiol has a molecular weight of 203.72 g/mol, XLogP of 3.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,3-dihydro-1,3-benzothiazole-2-thiol is sourced from PubChem (CID 45487207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).