1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C13H15F2NOS — CID 168669233

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCC(c1ccc(F)c(F)c1)N1CC(CS)CC1=O
InChIInChI=1S/C13H15F2NOS/c1-8(10-2-3-11(14)12(15)5-10)16-6-9(7-18)4-13(16)17/h2-3,5,8-9,18H,4,6-7H2,1H3
InChIKeyTXCNRCSZUUUXPE-UHFFFAOYSA-N
MW271.33 g/mol
LogP2.80
Rot. Bonds3

About 1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168669233) has the molecular formula C13H15F2NOS and a molecular weight of 271.33 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168669233
Molecular FormulaC13H15F2NOS
Molecular Weight271.33 g/mol
Exact Mass271.08
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCC(c1ccc(F)c(F)c1)N1CC(CS)CC1=O
InChIInChI=1S/C13H15F2NOS/c1-8(10-2-3-11(14)12(15)5-10)16-6-9(7-18)4-13(16)17/h2-3,5,8-9,18H,4,6-7H2,1H3
InChIKeyTXCNRCSZUUUXPE-UHFFFAOYSA-N
XLogP2.80
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 52.80
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-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669235
1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82123538
1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669244
4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168506584
4-(aminomethyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168658795
1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669260
4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one
CID 168503355
1-[1-(4-chlorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707640
(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930
4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one
CID 168506566
2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid
CID 168669377
1-[1-(3,4-dimethylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707654

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168669233) is 1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is CC(c1ccc(F)c(F)c1)N1CC(CS)CC1=O.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is TXCNRCSZUUUXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NOS/c1-8(10-2-3-11(14)12(15)5-10)16-6-9(7-18)4-13(16)17/h2-3,5,8-9,18H,4,6-7H2,1H3.
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 271.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168669233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).