1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one

C12H14ClNOS — CID 168709013

IUPAC1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one
SMILESCc1cc(N2CC(S)CC2=O)c(C)cc1Cl
InChIInChI=1S/C12H14ClNOS/c1-7-4-11(8(2)3-10(7)13)14-6-9(16)5-12(14)15/h3-4,9,16H,5-6H2,1-2H3
InChIKeyCTJHIQICBMESMG-UHFFFAOYSA-N
MW255.77 g/mol
LogP2.99
Rot. Bonds1

About 1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one

1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168709013) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168709013
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one
SMILESCc1cc(N2CC(S)CC2=O)c(C)cc1Cl
InChIInChI=1S/C12H14ClNOS/c1-7-4-11(8(2)3-10(7)13)14-6-9(16)5-12(14)15/h3-4,9,16H,5-6H2,1-2H3
InChIKeyCTJHIQICBMESMG-UHFFFAOYSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 52.99
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-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709794
1-(2-chlorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710154
1-(6-chloro-5-methyl-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168709069
1-(2-chloro-6-methyl-3-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168708954
1-(6-chloro-5-methyl-3-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168709041
1-(4,5-dichloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696708
1-(2-amino-4-chloro-5-methylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507706
1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828
1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168709168
1-(3-chloro-2-hydroxyphenyl)-4-sulfanylpyrrolidin-2-one
CID 168710558
5-chloro-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyridin-2-one
CID 168710438
1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168504385

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one (CID 168709013) is 1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one is Cc1cc(N2CC(S)CC2=O)c(C)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is CTJHIQICBMESMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-7-4-11(8(2)3-10(7)13)14-6-9(16)5-12(14)15/h3-4,9,16H,5-6H2,1-2H3.
What are the key properties of 1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one?
1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 255.77 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).