1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one

C10H19NO2S — CID 168707526

IUPAC1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one
SMILESCC[C@H](C)[C@@H](CO)N1CC(S)CC1=O
InChIInChI=1S/C10H19NO2S/c1-3-7(2)9(6-12)11-5-8(14)4-10(11)13/h7-9,12,14H,3-6H2,1-2H3/t7-,8?,9+/m0/s1
InChIKeyIQTBBMCBIWOWMD-UBGVJBJISA-N
MW217.33 g/mol
LogP0.92
Rot. Bonds4

About 1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one

1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168707526) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one
PubChem CID168707526
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one
SMILESCC[C@H](C)[C@@H](CO)N1CC(S)CC1=O
InChIInChI=1S/C10H19NO2S/c1-3-7(2)9(6-12)11-5-8(14)4-10(11)13/h7-9,12,14H,3-6H2,1-2H3/t7-,8?,9+/m0/s1
InChIKeyIQTBBMCBIWOWMD-UBGVJBJISA-N
XLogP0.92
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707525
1-pentan-3-yl-4-sulfanylpyrrolidin-2-one
CID 168708150
1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168709223
3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707686
1-hexan-2-yl-4-sulfanylpyrrolidin-2-one
CID 168707704
tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate
CID 168707725
1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168707836
1-(2-methylpentan-3-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 61469101
1-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707660
4-hydroxy-1-(1-hydroxybutan-2-yl)pyrrolidin-2-one
CID 130995183
2-(4-hydroxy-2-oxopyrrolidin-1-yl)-3-methylpentanoic acid
CID 168701417
1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707754

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one (CID 168707526) is 1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one is CC[C@H](C)[C@@H](CO)N1CC(S)CC1=O.
What is the InChIKey of 1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is IQTBBMCBIWOWMD-UBGVJBJISA-N. The full InChI is InChI=1S/C10H19NO2S/c1-3-7(2)9(6-12)11-5-8(14)4-10(11)13/h7-9,12,14H,3-6H2,1-2H3/t7-,8?,9+/m0/s1.
What are the key properties of 1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one?
1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 217.33 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168707526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).