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

C7H6ClNS2 — CID 87328124

IUPAC6-chloro-3-sulfanyl-2H-1,3-benzothiazole
SMILESSN1CSc2cc(Cl)ccc21
InChIInChI=1S/C7H6ClNS2/c8-5-1-2-6-7(3-5)11-4-9(6)10/h1-3,10H,4H2
InChIKeyFXULADHAKAJMDI-UHFFFAOYSA-N
MW203.72 g/mol
LogP3.05
Rot. Bonds

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

6-chloro-3-sulfanyl-2H-1,3-benzothiazole (PubChem CID 87328124) has the molecular formula C7H6ClNS2 and a molecular weight of 203.72 g/mol. Its IUPAC name is 6-chloro-3-sulfanyl-2H-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-3-sulfanyl-2H-1,3-benzothiazole
PubChem CID87328124
Molecular FormulaC7H6ClNS2
Molecular Weight203.72 g/mol
Exact Mass202.96
IUPAC Name6-chloro-3-sulfanyl-2H-1,3-benzothiazole
SMILESSN1CSc2cc(Cl)ccc21
InChIInChI=1S/C7H6ClNS2/c8-5-1-2-6-7(3-5)11-4-9(6)10/h1-3,10H,4H2
InChIKeyFXULADHAKAJMDI-UHFFFAOYSA-N
XLogP3.05
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.72
LogP ≤ 53.05
H-Bond Donors ≤ 51
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 6-chloro-3-sulfanyl-2H-1,3-benzothiazole?
The IUPAC name of 6-chloro-3-sulfanyl-2H-1,3-benzothiazole (CID 87328124) is 6-chloro-3-sulfanyl-2H-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-3-sulfanyl-2H-1,3-benzothiazole?
The canonical SMILES for 6-chloro-3-sulfanyl-2H-1,3-benzothiazole is SN1CSc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-sulfanyl-2H-1,3-benzothiazole?
The InChIKey is FXULADHAKAJMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNS2/c8-5-1-2-6-7(3-5)11-4-9(6)10/h1-3,10H,4H2.
What are the key properties of 6-chloro-3-sulfanyl-2H-1,3-benzothiazole?
6-chloro-3-sulfanyl-2H-1,3-benzothiazole has a molecular weight of 203.72 g/mol, XLogP of 3.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-sulfanyl-2H-1,3-benzothiazole is sourced from PubChem (CID 87328124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).