1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one

C13H17NOS — CID 168709083

IUPAC1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESCc1cccc(CN2CC(S)CC2=O)c1C
InChIInChI=1S/C13H17NOS/c1-9-4-3-5-11(10(9)2)7-14-8-12(16)6-13(14)15/h3-5,12,16H,6-8H2,1-2H3
InChIKeyKGQHTSCHLVHETR-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.33
Rot. Bonds2

About 1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one

1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168709083) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168709083
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESCc1cccc(CN2CC(S)CC2=O)c1C
InChIInChI=1S/C13H17NOS/c1-9-4-3-5-11(10(9)2)7-14-8-12(16)6-13(14)15/h3-5,12,16H,6-8H2,1-2H3
InChIKeyKGQHTSCHLVHETR-UHFFFAOYSA-N
XLogP2.33
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.33
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-fluorophenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709502
1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708609
1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708283
1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709567
4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one
CID 168688320
1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 168709549
1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709584
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708017
1-(2-naphthalen-1-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709415
3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile
CID 168709546

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one (CID 168709083) is 1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one is Cc1cccc(CN2CC(S)CC2=O)c1C.
What is the InChIKey of 1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is KGQHTSCHLVHETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-9-4-3-5-11(10(9)2)7-14-8-12(16)6-13(14)15/h3-5,12,16H,6-8H2,1-2H3.
What are the key properties of 1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 235.35 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).