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

C14H19NOS — CID 168707654

IUPAC1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESCc1ccc(C(C)N2CC(S)CC2=O)cc1C
InChIInChI=1S/C14H19NOS/c1-9-4-5-12(6-10(9)2)11(3)15-8-13(17)7-14(15)16/h4-6,11,13,17H,7-8H2,1-3H3
InChIKeyYZKVGANFMGDOML-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.90
Rot. Bonds2

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

1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168707654) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168707654
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESCc1ccc(C(C)N2CC(S)CC2=O)cc1C
InChIInChI=1S/C14H19NOS/c1-9-4-5-12(6-10(9)2)11(3)15-8-13(17)7-14(15)16/h4-6,11,13,17H,7-8H2,1-3H3
InChIKeyYZKVGANFMGDOML-UHFFFAOYSA-N
XLogP2.90
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.90
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-[1-(4-methylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707660
1-[1-(3,4-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713162
1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707754
1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707640
1-hexan-2-yl-4-sulfanylpyrrolidin-2-one
CID 168707704
1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669233
1-[1-(4-tert-butylphenyl)ethyl]-4-chloropyrrolidin-2-one
CID 168686900
1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708079
1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82123538
1-pentan-3-yl-4-sulfanylpyrrolidin-2-one
CID 168708150
2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid
CID 168707779
4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one
CID 168503355

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one (CID 168707654) is 1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one is Cc1ccc(C(C)N2CC(S)CC2=O)cc1C.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is YZKVGANFMGDOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-9-4-5-12(6-10(9)2)11(3)15-8-13(17)7-14(15)16/h4-6,11,13,17H,7-8H2,1-3H3.
What are the key properties of 1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 249.38 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168707654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).