1-methylsulfanylpyrrolidin-2-one

C5H9NOS — CID 12607772

IUPAC1-methylsulfanylpyrrolidin-2-one
SMILESCSN1CCCC1=O
InChIInChI=1S/C5H9NOS/c1-8-6-4-2-3-5(6)7/h2-4H2,1H3
InChIKeyPLGHGLFIAJONHR-UHFFFAOYSA-N
MW131.20 g/mol
LogP0.89
Rot. Bonds1

About 1-methylsulfanylpyrrolidin-2-one

1-methylsulfanylpyrrolidin-2-one (PubChem CID 12607772) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is 1-methylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-methylsulfanylpyrrolidin-2-one
PubChem CID12607772
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name1-methylsulfanylpyrrolidin-2-one
SMILESCSN1CCCC1=O
InChIInChI=1S/C5H9NOS/c1-8-6-4-2-3-5(6)7/h2-4H2,1H3
InChIKeyPLGHGLFIAJONHR-UHFFFAOYSA-N
XLogP0.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylpyrrolidin-2-one?
The IUPAC name of 1-methylsulfanylpyrrolidin-2-one (CID 12607772) is 1-methylsulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-methylsulfanylpyrrolidin-2-one?
The canonical SMILES for 1-methylsulfanylpyrrolidin-2-one is CSN1CCCC1=O.
What is the InChIKey of 1-methylsulfanylpyrrolidin-2-one?
The InChIKey is PLGHGLFIAJONHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS/c1-8-6-4-2-3-5(6)7/h2-4H2,1H3.
What are the key properties of 1-methylsulfanylpyrrolidin-2-one?
1-methylsulfanylpyrrolidin-2-one has a molecular weight of 131.20 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 12607772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).