1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one

C7H13NO3S — CID 168709223

IUPAC1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1C(CO)CO
InChIInChI=1S/C7H13NO3S/c9-3-5(4-10)8-2-6(12)1-7(8)11/h5-6,9-10,12H,1-4H2
InChIKeyUKKMWJDHFTYIDS-UHFFFAOYSA-N
MW191.25 g/mol
LogP-1.13
Rot. Bonds3

About 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one

1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168709223) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168709223
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1C(CO)CO
InChIInChI=1S/C7H13NO3S/c9-3-5(4-10)8-2-6(12)1-7(8)11/h5-6,9-10,12H,1-4H2
InChIKeyUKKMWJDHFTYIDS-UHFFFAOYSA-N
XLogP-1.13
TPSA60.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168707836
1-pentan-3-yl-4-sulfanylpyrrolidin-2-one
CID 168708150
3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707686
1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one
CID 168707526
4-hydroxy-1-(1-hydroxybutan-2-yl)pyrrolidin-2-one
CID 130995183
1-hexan-2-yl-4-sulfanylpyrrolidin-2-one
CID 168707704
4-amino-1-[(2R)-1-hydroxybutan-2-yl]pyrrolidin-2-one
CID 130617471
(2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707525
1-[(2S)-1-hydroxybutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690219
1-(2-hydroxyethyl)-4-sulfanylpyrrolidin-2-one
CID 168709345
4-hydroxy-1-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidin-2-one
CID 168701588
tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate
CID 168707725

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one (CID 168709223) is 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1C(CO)CO.
What is the InChIKey of 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is UKKMWJDHFTYIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c9-3-5(4-10)8-2-6(12)1-7(8)11/h5-6,9-10,12H,1-4H2.
What are the key properties of 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one?
1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 191.25 g/mol, XLogP of -1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).