1-(5-methyl-4-sulfanylheptyl)pyrrolidin-2-one

C12H23NOS — CID 141416653

IUPAC1-(5-methyl-4-sulfanylheptyl)pyrrolidin-2-one
SMILESCCC(C)C(S)CCCN1CCCC1=O
InChIInChI=1S/C12H23NOS/c1-3-10(2)11(15)6-4-8-13-9-5-7-12(13)14/h10-11,15H,3-9H2,1-2H3
InChIKeyKOMKKCVJMKSQDO-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.73
Rot. Bonds6

About 1-(5-methyl-4-sulfanylheptyl)pyrrolidin-2-one

1-(5-methyl-4-sulfanylheptyl)pyrrolidin-2-one (PubChem CID 141416653) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 1-(5-methyl-4-sulfanylheptyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-methyl-4-sulfanylheptyl)pyrrolidin-2-one
PubChem CID141416653
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name1-(5-methyl-4-sulfanylheptyl)pyrrolidin-2-one
SMILESCCC(C)C(S)CCCN1CCCC1=O
InChIInChI=1S/C12H23NOS/c1-3-10(2)11(15)6-4-8-13-9-5-7-12(13)14/h10-11,15H,3-9H2,1-2H3
InChIKeyKOMKKCVJMKSQDO-UHFFFAOYSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Ethylhexyl)pyrrolidin-2-one
CID 15350951
4-(Sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one
CID 168670851
[1-(2-Ethylhexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674809
4-Sulfanyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one
CID 168709255
1-(2-Ethylhexyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713213
3-Butyl-1-methylpyrrolidin-2-one
CID 12243982
1-(3-Ethylhexyl)pyrrolidin-2-one
CID 18517424
1,3-Dibutylpyrrolidin-2-one
CID 20370794
(3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one
CID 22856938
(3R,5S)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one
CID 22856959
1-[3-(1-Sulfanylethyl)pyrrolidin-1-yl]ethanone
CID 57029786
1-(4-Methylhexyl)pyrrolidin-2-one
CID 67234946

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-4-sulfanylheptyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-methyl-4-sulfanylheptyl)pyrrolidin-2-one (CID 141416653) is 1-(5-methyl-4-sulfanylheptyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-methyl-4-sulfanylheptyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-methyl-4-sulfanylheptyl)pyrrolidin-2-one is CCC(C)C(S)CCCN1CCCC1=O.
What is the InChIKey of 1-(5-methyl-4-sulfanylheptyl)pyrrolidin-2-one?
The InChIKey is KOMKKCVJMKSQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-3-10(2)11(15)6-4-8-13-9-5-7-12(13)14/h10-11,15H,3-9H2,1-2H3.
What are the key properties of 1-(5-methyl-4-sulfanylheptyl)pyrrolidin-2-one?
1-(5-methyl-4-sulfanylheptyl)pyrrolidin-2-one has a molecular weight of 229.39 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-4-sulfanylheptyl)pyrrolidin-2-one is sourced from PubChem (CID 141416653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).