4-sulfanyl-1,2-benzothiazol-3-one

C7H5NOS2 — CID 123166772

IUPAC4-sulfanyl-1,2-benzothiazol-3-one
SMILESO=c1[nH]sc2cccc(S)c12
InChIInChI=1S/C7H5NOS2/c9-7-6-4(10)2-1-3-5(6)11-8-7/h1-3,10H,(H,8,9)
InChIKeyWIUXIBVALLOUGI-UHFFFAOYSA-N
MW183.26 g/mol
LogP1.88
Rot. Bonds

About 4-sulfanyl-1,2-benzothiazol-3-one

4-sulfanyl-1,2-benzothiazol-3-one (PubChem CID 123166772) has the molecular formula C7H5NOS2 and a molecular weight of 183.26 g/mol. Its IUPAC name is 4-sulfanyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-sulfanyl-1,2-benzothiazol-3-one
PubChem CID123166772
Molecular FormulaC7H5NOS2
Molecular Weight183.26 g/mol
Exact Mass182.98
IUPAC Name4-sulfanyl-1,2-benzothiazol-3-one
SMILESO=c1[nH]sc2cccc(S)c12
InChIInChI=1S/C7H5NOS2/c9-7-6-4(10)2-1-3-5(6)11-8-7/h1-3,10H,(H,8,9)
InChIKeyWIUXIBVALLOUGI-UHFFFAOYSA-N
XLogP1.88
TPSA32.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.26
LogP ≤ 51.88
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 4-sulfanyl-1,2-benzothiazol-3-one?
The IUPAC name of 4-sulfanyl-1,2-benzothiazol-3-one (CID 123166772) is 4-sulfanyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-sulfanyl-1,2-benzothiazol-3-one?
The canonical SMILES for 4-sulfanyl-1,2-benzothiazol-3-one is O=c1[nH]sc2cccc(S)c12.
What is the InChIKey of 4-sulfanyl-1,2-benzothiazol-3-one?
The InChIKey is WIUXIBVALLOUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS2/c9-7-6-4(10)2-1-3-5(6)11-8-7/h1-3,10H,(H,8,9).
What are the key properties of 4-sulfanyl-1,2-benzothiazol-3-one?
4-sulfanyl-1,2-benzothiazol-3-one has a molecular weight of 183.26 g/mol, XLogP of 1.88, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 123166772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).