1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one

C12H16N2OS — CID 168708351

IUPAC1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one
SMILESCN(C)c1ccccc1N1CC(S)CC1=O
InChIInChI=1S/C12H16N2OS/c1-13(2)10-5-3-4-6-11(10)14-8-9(16)7-12(14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyWVJCIRNYAGZIBY-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.79
Rot. Bonds2

About 1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one

1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708351) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708351
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one
SMILESCN(C)c1ccccc1N1CC(S)CC1=O
InChIInChI=1S/C12H16N2OS/c1-13(2)10-5-3-4-6-11(10)14-8-9(16)7-12(14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyWVJCIRNYAGZIBY-UHFFFAOYSA-N
XLogP1.79
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710154
S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705025
1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708962
1-(3-chloro-2-hydroxyphenyl)-4-sulfanylpyrrolidin-2-one
CID 168710558
1-[2-(dimethylamino)phenyl]imidazolidine-2,4-dione
CID 106760963
1-(4-phenylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709962
1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828
1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708084
N,N-dimethyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzamide
CID 168708331
1-(2-chloro-6-methyl-3-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168708954
1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one
CID 168710443
1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709982

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one (CID 168708351) is 1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one is CN(C)c1ccccc1N1CC(S)CC1=O.
What is the InChIKey of 1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is WVJCIRNYAGZIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-13(2)10-5-3-4-6-11(10)14-8-9(16)7-12(14)15/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of 1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one?
1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 236.34 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).