(5S)-5-hydroxy-1-methyl-3-sulfanylpyrrolidin-2-one

C5H9NO2S — CID 130219345

IUPAC(5S)-5-hydroxy-1-methyl-3-sulfanylpyrrolidin-2-one
SMILESCN1C(=O)C(S)C[C@@H]1O
InChIInChI=1S/C5H9NO2S/c1-6-4(7)2-3(9)5(6)8/h3-4,7,9H,2H2,1H3/t3?,4-/m0/s1
InChIKeyAEQPDDUSPDLSSU-BKLSDQPFSA-N
MW147.20 g/mol
LogP-0.53
Rot. Bonds

About (5S)-5-hydroxy-1-methyl-3-sulfanylpyrrolidin-2-one

(5S)-5-hydroxy-1-methyl-3-sulfanylpyrrolidin-2-one (PubChem CID 130219345) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is (5S)-5-hydroxy-1-methyl-3-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-hydroxy-1-methyl-3-sulfanylpyrrolidin-2-one
PubChem CID130219345
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name(5S)-5-hydroxy-1-methyl-3-sulfanylpyrrolidin-2-one
SMILESCN1C(=O)C(S)C[C@@H]1O
InChIInChI=1S/C5H9NO2S/c1-6-4(7)2-3(9)5(6)8/h3-4,7,9H,2H2,1H3/t3?,4-/m0/s1
InChIKeyAEQPDDUSPDLSSU-BKLSDQPFSA-N
XLogP-0.53
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 5-0.53
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 (5S)-5-hydroxy-1-methyl-3-sulfanylpyrrolidin-2-one?
The IUPAC name of (5S)-5-hydroxy-1-methyl-3-sulfanylpyrrolidin-2-one (CID 130219345) is (5S)-5-hydroxy-1-methyl-3-sulfanylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-hydroxy-1-methyl-3-sulfanylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-hydroxy-1-methyl-3-sulfanylpyrrolidin-2-one is CN1C(=O)C(S)C[C@@H]1O.
What is the InChIKey of (5S)-5-hydroxy-1-methyl-3-sulfanylpyrrolidin-2-one?
The InChIKey is AEQPDDUSPDLSSU-BKLSDQPFSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-6-4(7)2-3(9)5(6)8/h3-4,7,9H,2H2,1H3/t3?,4-/m0/s1.
What are the key properties of (5S)-5-hydroxy-1-methyl-3-sulfanylpyrrolidin-2-one?
(5S)-5-hydroxy-1-methyl-3-sulfanylpyrrolidin-2-one has a molecular weight of 147.20 g/mol, XLogP of -0.53, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-1-methyl-3-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 130219345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).