4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one

C13H14F3NOS — CID 168709403

IUPAC4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
SMILESO=C1CC(S)CN1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NOS/c14-13(15,16)10-3-1-9(2-4-10)5-6-17-8-11(19)7-12(17)18/h1-4,11,19H,5-8H2
InChIKeyNSICOGSBHCSRKL-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.78
Rot. Bonds3

About 4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one

4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one (PubChem CID 168709403) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is 4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
PubChem CID168709403
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
SMILESO=C1CC(S)CN1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NOS/c14-13(15,16)10-3-1-9(2-4-10)5-6-17-8-11(19)7-12(17)18/h1-4,11,19H,5-8H2
InChIKeyNSICOGSBHCSRKL-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.78
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

5-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 168691390
1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708660
1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708082
S-[[5-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667670
1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709394
1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709391
1-(2-naphthalen-2-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709400
1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708017
1-[2-(4-tert-butylphenyl)ethyl]-4-hydroxypyrrolidin-2-one
CID 168701836
1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708638
1-(2-naphthalen-1-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709415
1-(2-hydroxyethyl)-4-sulfanylpyrrolidin-2-one
CID 168709345

Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The IUPAC name of 4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one (CID 168709403) is 4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one is O=C1CC(S)CN1CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The InChIKey is NSICOGSBHCSRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NOS/c14-13(15,16)10-3-1-9(2-4-10)5-6-17-8-11(19)7-12(17)18/h1-4,11,19H,5-8H2.
What are the key properties of 4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one has a molecular weight of 289.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168709403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).