2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone

C12H13F2NOS — CID 51073254

IUPAC2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCCC1
InChIInChI=1S/C12H13F2NOS/c13-10-4-3-9(7-11(10)14)17-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyARIKAZDRTNFXEX-UHFFFAOYSA-N
MW257.30 g/mol
LogP2.68
Rot. Bonds3

About 2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone

2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 51073254) has the molecular formula C12H13F2NOS and a molecular weight of 257.30 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID51073254
Molecular FormulaC12H13F2NOS
Molecular Weight257.30 g/mol
Exact Mass257.07
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCCC1
InChIInChI=1S/C12H13F2NOS/c13-10-4-3-9(7-11(10)14)17-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyARIKAZDRTNFXEX-UHFFFAOYSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone (CID 51073254) is 2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone is O=C(CSc1ccc(F)c(F)c1)N1CCCC1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is ARIKAZDRTNFXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NOS/c13-10-4-3-9(7-11(10)14)17-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone?
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 257.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 51073254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).