4-(4-sulfanylphenyl)sulfanylazetidin-2-one

C9H9NOS2 — CID 54764500

IUPAC4-(4-sulfanylphenyl)sulfanylazetidin-2-one
SMILESO=C1CC(Sc2ccc(S)cc2)N1
InChIInChI=1S/C9H9NOS2/c11-8-5-9(10-8)13-7-3-1-6(12)2-4-7/h1-4,9,12H,5H2,(H,10,11)
InChIKeyXGQSLLDFMJKWCE-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.91
Rot. Bonds2

About 4-(4-sulfanylphenyl)sulfanylazetidin-2-one

4-(4-sulfanylphenyl)sulfanylazetidin-2-one (PubChem CID 54764500) has the molecular formula C9H9NOS2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 4-(4-sulfanylphenyl)sulfanylazetidin-2-one.

Molecular Properties

Compound Name4-(4-sulfanylphenyl)sulfanylazetidin-2-one
PubChem CID54764500
Molecular FormulaC9H9NOS2
Molecular Weight211.31 g/mol
Exact Mass211.01
IUPAC Name4-(4-sulfanylphenyl)sulfanylazetidin-2-one
SMILESO=C1CC(Sc2ccc(S)cc2)N1
InChIInChI=1S/C9H9NOS2/c11-8-5-9(10-8)13-7-3-1-6(12)2-4-7/h1-4,9,12H,5H2,(H,10,11)
InChIKeyXGQSLLDFMJKWCE-UHFFFAOYSA-N
XLogP1.91
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.91
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-(4-sulfanylphenyl)sulfanylazetidin-2-one?
The IUPAC name of 4-(4-sulfanylphenyl)sulfanylazetidin-2-one (CID 54764500) is 4-(4-sulfanylphenyl)sulfanylazetidin-2-one.
What is the SMILES notation for 4-(4-sulfanylphenyl)sulfanylazetidin-2-one?
The canonical SMILES for 4-(4-sulfanylphenyl)sulfanylazetidin-2-one is O=C1CC(Sc2ccc(S)cc2)N1.
What is the InChIKey of 4-(4-sulfanylphenyl)sulfanylazetidin-2-one?
The InChIKey is XGQSLLDFMJKWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS2/c11-8-5-9(10-8)13-7-3-1-6(12)2-4-7/h1-4,9,12H,5H2,(H,10,11).
What are the key properties of 4-(4-sulfanylphenyl)sulfanylazetidin-2-one?
4-(4-sulfanylphenyl)sulfanylazetidin-2-one has a molecular weight of 211.31 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfanylphenyl)sulfanylazetidin-2-one is sourced from PubChem (CID 54764500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).