(3S)-3-[(1R)-1-(2-methoxyphenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C15H18F3NO2S — CID 96517404

IUPAC(3S)-3-[(1R)-1-(2-methoxyphenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCOc1ccccc1[C@@H](C)S[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C15H18F3NO2S/c1-10(11-5-3-4-6-12(11)21-2)22-13-7-8-19(14(13)20)9-15(16,17)18/h3-6,10,13H,7-9H2,1-2H3/t10-,13+/m1/s1
InChIKeyHXOUUTLSRTXQJI-MFKMUULPSA-N
MW333.38 g/mol
LogP3.65
Rot. Bonds5

About (3S)-3-[(1R)-1-(2-methoxyphenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-[(1R)-1-(2-methoxyphenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 96517404) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-(2-methoxyphenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-(2-methoxyphenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID96517404
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name(3S)-3-[(1R)-1-(2-methoxyphenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCOc1ccccc1[C@@H](C)S[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C15H18F3NO2S/c1-10(11-5-3-4-6-12(11)21-2)22-13-7-8-19(14(13)20)9-15(16,17)18/h3-6,10,13H,7-9H2,1-2H3/t10-,13+/m1/s1
InChIKeyHXOUUTLSRTXQJI-MFKMUULPSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-(2-methoxyphenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(1R)-1-(2-methoxyphenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 96517404) is (3S)-3-[(1R)-1-(2-methoxyphenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(1R)-1-(2-methoxyphenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(1R)-1-(2-methoxyphenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is COc1ccccc1[C@@H](C)S[C@H]1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of (3S)-3-[(1R)-1-(2-methoxyphenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is HXOUUTLSRTXQJI-MFKMUULPSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c1-10(11-5-3-4-6-12(11)21-2)22-13-7-8-19(14(13)20)9-15(16,17)18/h3-6,10,13H,7-9H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-(2-methoxyphenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-[(1R)-1-(2-methoxyphenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 333.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-(2-methoxyphenyl)ethyl]sulfanyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 96517404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).