1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one

C12H12F3NOS — CID 168708962

IUPAC1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one
SMILESCc1c(N2CC(S)CC2=O)cccc1C(F)(F)F
InChIInChI=1S/C12H12F3NOS/c1-7-9(12(13,14)15)3-2-4-10(7)16-6-8(18)5-11(16)17/h2-4,8,18H,5-6H2,1H3
InChIKeyWZOZHZMZQOQXOA-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.05
Rot. Bonds1

About 1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one

1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708962) has the molecular formula C12H12F3NOS and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708962
Molecular FormulaC12H12F3NOS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one
SMILESCc1c(N2CC(S)CC2=O)cccc1C(F)(F)F
InChIInChI=1S/C12H12F3NOS/c1-7-9(12(13,14)15)3-2-4-10(7)16-6-8(18)5-11(16)17/h2-4,8,18H,5-6H2,1H3
InChIKeyWZOZHZMZQOQXOA-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.05
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-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714471
[1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673398
1-(2-chlorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710154
1-[2-(dimethylamino)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708351
1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712610
1-(3-chloro-2-hydroxyphenyl)-4-sulfanylpyrrolidin-2-one
CID 168710558
1-(2-chloro-6-methyl-3-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168708954
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663752
4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168509216
4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 168709881
1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708084
4-amino-1-[2-methyl-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168699945

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one (CID 168708962) is 1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one is Cc1c(N2CC(S)CC2=O)cccc1C(F)(F)F.
What is the InChIKey of 1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is WZOZHZMZQOQXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c1-7-9(12(13,14)15)3-2-4-10(7)16-6-8(18)5-11(16)17/h2-4,8,18H,5-6H2,1H3.
What are the key properties of 1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one?
1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 275.30 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).