1-hexan-2-yl-4-sulfanylpyrrolidin-2-one

C10H19NOS — CID 168707704

IUPAC1-hexan-2-yl-4-sulfanylpyrrolidin-2-one
SMILESCCCCC(C)N1CC(S)CC1=O
InChIInChI=1S/C10H19NOS/c1-3-4-5-8(2)11-7-9(13)6-10(11)12/h8-9,13H,3-7H2,1-2H3
InChIKeyLRPRUKAABGUJOZ-UHFFFAOYSA-N
MW201.33 g/mol
LogP2.10
Rot. Bonds4

About 1-hexan-2-yl-4-sulfanylpyrrolidin-2-one

1-hexan-2-yl-4-sulfanylpyrrolidin-2-one (PubChem CID 168707704) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is 1-hexan-2-yl-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-hexan-2-yl-4-sulfanylpyrrolidin-2-one
PubChem CID168707704
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC Name1-hexan-2-yl-4-sulfanylpyrrolidin-2-one
SMILESCCCCC(C)N1CC(S)CC1=O
InChIInChI=1S/C10H19NOS/c1-3-4-5-8(2)11-7-9(13)6-10(11)12/h8-9,13H,3-7H2,1-2H3
InChIKeyLRPRUKAABGUJOZ-UHFFFAOYSA-N
XLogP2.10
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-hexan-2-yl-4-sulfanylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pentan-3-yl-4-sulfanylpyrrolidin-2-one
CID 168708150
4-chloro-1-octan-2-ylpyrrolidin-2-one
CID 168686949
(1-hexan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonamide
CID 168680295
1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one
CID 168707526
(2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707525
3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707686
1-(1,3-dihydroxypropan-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168709223
1-heptan-2-ylpyrrolidine-2,4-dione
CID 79515392
1-hexan-2-ylpiperidine-2,4-dione
CID 79517147
S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate
CID 168704381
1-hexan-2-ylpyrrolidine-2,3-dione
CID 62200791
1-hexan-2-ylimidazolidin-2-one
CID 115370621

Frequently Asked Questions

What is the IUPAC name of 1-hexan-2-yl-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-hexan-2-yl-4-sulfanylpyrrolidin-2-one (CID 168707704) is 1-hexan-2-yl-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-hexan-2-yl-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-hexan-2-yl-4-sulfanylpyrrolidin-2-one is CCCCC(C)N1CC(S)CC1=O.
What is the InChIKey of 1-hexan-2-yl-4-sulfanylpyrrolidin-2-one?
The InChIKey is LRPRUKAABGUJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c1-3-4-5-8(2)11-7-9(13)6-10(11)12/h8-9,13H,3-7H2,1-2H3.
What are the key properties of 1-hexan-2-yl-4-sulfanylpyrrolidin-2-one?
1-hexan-2-yl-4-sulfanylpyrrolidin-2-one has a molecular weight of 201.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-2-yl-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168707704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).