3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one

C17H23NO2S — CID 71981316

IUPAC3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one
SMILESCc1ccc(C)c(SC2CCN(C3CCOCC3)C2=O)c1
InChIInChI=1S/C17H23NO2S/c1-12-3-4-13(2)16(11-12)21-15-5-8-18(17(15)19)14-6-9-20-10-7-14/h3-4,11,14-15H,5-10H2,1-2H3
InChIKeyZCDWHRWDVDPELJ-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.18
Rot. Bonds3

About 3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one

3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one (PubChem CID 71981316) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one
PubChem CID71981316
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one
SMILESCc1ccc(C)c(SC2CCN(C3CCOCC3)C2=O)c1
InChIInChI=1S/C17H23NO2S/c1-12-3-4-13(2)16(11-12)21-15-5-8-18(17(15)19)14-6-9-20-10-7-14/h3-4,11,14-15H,5-10H2,1-2H3
InChIKeyZCDWHRWDVDPELJ-UHFFFAOYSA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-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

3-methylsulfanyl-1-(oxan-4-yl)pyrrolidin-2-one
CID 71981305
3-(3,4-dichlorophenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one
CID 71925023
2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one
CID 55560358
5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one
CID 145338818
ethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one
CID 145338817
(3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one
CID 124743886
(3R)-3-(5-methyl-2-nitroanilino)-1-(oxan-4-yl)pyrrolidin-2-one
CID 97055536
3-(furan-2-ylmethylsulfanyl)-1-(oxan-4-yl)pyrrolidin-2-one
CID 71981321
3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-1-(oxan-4-yl)pyrrolidin-2-one
CID 71981107
3-bromo-1-(oxan-4-yl)pyrrolidin-2-one
CID 63788054
2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid
CID 19000492
3-(2-amino-5-methylphenyl)sulfanyloxolan-2-one
CID 79142976

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one (CID 71981316) is 3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one is Cc1ccc(C)c(SC2CCN(C3CCOCC3)C2=O)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one?
The InChIKey is ZCDWHRWDVDPELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-12-3-4-13(2)16(11-12)21-15-5-8-18(17(15)19)14-6-9-20-10-7-14/h3-4,11,14-15H,5-10H2,1-2H3.
What are the key properties of 3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one?
3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one has a molecular weight of 305.44 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)sulfanyl-1-(oxan-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 71981316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).