3-sulfanylpyrrolidin-2-one

C4H7NOS — CID 19797264

IUPAC3-sulfanylpyrrolidin-2-one
SMILESO=C1NCCC1S
InChIInChI=1S/C4H7NOS/c6-4-3(7)1-2-5-4/h3,7H,1-2H2,(H,5,6)
InChIKeyFHPVNTBXCQPWDY-UHFFFAOYSA-N
MW117.17 g/mol
LogP-0.20
Rot. Bonds

About 3-sulfanylpyrrolidin-2-one

3-sulfanylpyrrolidin-2-one (PubChem CID 19797264) has the molecular formula C4H7NOS and a molecular weight of 117.17 g/mol. Its IUPAC name is 3-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name3-sulfanylpyrrolidin-2-one
PubChem CID19797264
Molecular FormulaC4H7NOS
Molecular Weight117.17 g/mol
Exact Mass117.02
IUPAC Name3-sulfanylpyrrolidin-2-one
SMILESO=C1NCCC1S
InChIInChI=1S/C4H7NOS/c6-4-3(7)1-2-5-4/h3,7H,1-2H2,(H,5,6)
InChIKeyFHPVNTBXCQPWDY-UHFFFAOYSA-N
XLogP-0.20
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.17
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-sulfanylpyrrolidin-2-one?
The IUPAC name of 3-sulfanylpyrrolidin-2-one (CID 19797264) is 3-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 3-sulfanylpyrrolidin-2-one?
The canonical SMILES for 3-sulfanylpyrrolidin-2-one is O=C1NCCC1S.
What is the InChIKey of 3-sulfanylpyrrolidin-2-one?
The InChIKey is FHPVNTBXCQPWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NOS/c6-4-3(7)1-2-5-4/h3,7H,1-2H2,(H,5,6).
What are the key properties of 3-sulfanylpyrrolidin-2-one?
3-sulfanylpyrrolidin-2-one has a molecular weight of 117.17 g/mol, XLogP of -0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 19797264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).