1-[2-(2,4-difluorophenyl)sulfanylethyl]pyrrolidin-2-one

C12H13F2NOS — CID 56812382

IUPAC1-[2-(2,4-difluorophenyl)sulfanylethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCSc1ccc(F)cc1F
InChIInChI=1S/C12H13F2NOS/c13-9-3-4-11(10(14)8-9)17-7-6-15-5-1-2-12(15)16/h3-4,8H,1-2,5-7H2
InChIKeyLAQFLRRNDVPKHZ-UHFFFAOYSA-N
MW257.30 g/mol
LogP2.68
Rot. Bonds4

About 1-[2-(2,4-difluorophenyl)sulfanylethyl]pyrrolidin-2-one

1-[2-(2,4-difluorophenyl)sulfanylethyl]pyrrolidin-2-one (PubChem CID 56812382) has the molecular formula C12H13F2NOS and a molecular weight of 257.30 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)sulfanylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)sulfanylethyl]pyrrolidin-2-one
PubChem CID56812382
Molecular FormulaC12H13F2NOS
Molecular Weight257.30 g/mol
Exact Mass257.07
IUPAC Name1-[2-(2,4-difluorophenyl)sulfanylethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCSc1ccc(F)cc1F
InChIInChI=1S/C12H13F2NOS/c13-9-3-4-11(10(14)8-9)17-7-6-15-5-1-2-12(15)16/h3-4,8H,1-2,5-7H2
InChIKeyLAQFLRRNDVPKHZ-UHFFFAOYSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)sulfanylethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(2,4-difluorophenyl)sulfanylethyl]pyrrolidin-2-one (CID 56812382) is 1-[2-(2,4-difluorophenyl)sulfanylethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)sulfanylethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)sulfanylethyl]pyrrolidin-2-one is O=C1CCCN1CCSc1ccc(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)sulfanylethyl]pyrrolidin-2-one?
The InChIKey is LAQFLRRNDVPKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NOS/c13-9-3-4-11(10(14)8-9)17-7-6-15-5-1-2-12(15)16/h3-4,8H,1-2,5-7H2.
What are the key properties of 1-[2-(2,4-difluorophenyl)sulfanylethyl]pyrrolidin-2-one?
1-[2-(2,4-difluorophenyl)sulfanylethyl]pyrrolidin-2-one has a molecular weight of 257.30 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)sulfanylethyl]pyrrolidin-2-one is sourced from PubChem (CID 56812382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).