4-methyl-3-sulfanylpyrrolidin-2-one

C5H9NOS — CID 87332414

IUPAC4-methyl-3-sulfanylpyrrolidin-2-one
SMILESCC1CNC(=O)C1S
InChIInChI=1S/C5H9NOS/c1-3-2-6-5(7)4(3)8/h3-4,8H,2H2,1H3,(H,6,7)
InChIKeyHPZWRPBETAXFQZ-UHFFFAOYSA-N
MW131.20 g/mol
LogP0.05
Rot. Bonds

About 4-methyl-3-sulfanylpyrrolidin-2-one

4-methyl-3-sulfanylpyrrolidin-2-one (PubChem CID 87332414) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is 4-methyl-3-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name4-methyl-3-sulfanylpyrrolidin-2-one
PubChem CID87332414
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name4-methyl-3-sulfanylpyrrolidin-2-one
SMILESCC1CNC(=O)C1S
InChIInChI=1S/C5H9NOS/c1-3-2-6-5(7)4(3)8/h3-4,8H,2H2,1H3,(H,6,7)
InChIKeyHPZWRPBETAXFQZ-UHFFFAOYSA-N
XLogP0.05
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 50.05
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 4-methyl-3-sulfanylpyrrolidin-2-one?
The IUPAC name of 4-methyl-3-sulfanylpyrrolidin-2-one (CID 87332414) is 4-methyl-3-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 4-methyl-3-sulfanylpyrrolidin-2-one?
The canonical SMILES for 4-methyl-3-sulfanylpyrrolidin-2-one is CC1CNC(=O)C1S.
What is the InChIKey of 4-methyl-3-sulfanylpyrrolidin-2-one?
The InChIKey is HPZWRPBETAXFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS/c1-3-2-6-5(7)4(3)8/h3-4,8H,2H2,1H3,(H,6,7).
What are the key properties of 4-methyl-3-sulfanylpyrrolidin-2-one?
4-methyl-3-sulfanylpyrrolidin-2-one has a molecular weight of 131.20 g/mol, XLogP of 0.05, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 87332414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).