1-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one

C9H17NOS — CID 141416665

IUPAC1-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one
SMILESCC(C)C(S)CN1CCCC1=O
InChIInChI=1S/C9H17NOS/c1-7(2)8(12)6-10-5-3-4-9(10)11/h7-8,12H,3-6H2,1-2H3
InChIKeyLYIZIFSTOXWPFQ-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.56
Rot. Bonds3

About 1-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one

1-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one (PubChem CID 141416665) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 1-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one
PubChem CID141416665
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name1-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one
SMILESCC(C)C(S)CN1CCCC1=O
InChIInChI=1S/C9H17NOS/c1-7(2)8(12)6-10-5-3-4-9(10)11/h7-8,12H,3-6H2,1-2H3
InChIKeyLYIZIFSTOXWPFQ-UHFFFAOYSA-N
XLogP1.56
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.56
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

2-Pyrrolidinone, 1-(2-mercaptoethyl)-
CID 83768
US10214537, Example 161
CID 86201975
1,3,2-Thiazagermolidine, 3-acetyl-2,2-bis(3-methylbutyl)-5-methyl-
CID 16684681
1-(3-Methylbutyl)pyrrolidin-2-one
CID 20389523
1-(2-Methylbutyl)pyrrolidin-2-one
CID 89658712
2-Methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one
CID 90192409
3,3-Bis(fluoromethyl)-1,4-dimethyl-5-sulfanylpyrrolidin-2-one
CID 156547732
1,4-Dimethyl-3-methylsulfanylpyrrolidin-2-one
CID 14417021
1-[2-(Ethylthio)propyl]-2-pyrrolidinone
CID 129807352
1-(3,3-Difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 131142911
4-(Sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one
CID 168669155
4-(Sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 168670853

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one (CID 141416665) is 1-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one is CC(C)C(S)CN1CCCC1=O.
What is the InChIKey of 1-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one?
The InChIKey is LYIZIFSTOXWPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-7(2)8(12)6-10-5-3-4-9(10)11/h7-8,12H,3-6H2,1-2H3.
What are the key properties of 1-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one?
1-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one has a molecular weight of 187.31 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 141416665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).