3-(2,4-difluorophenyl)sulfanylazepan-2-one

C12H13F2NOS — CID 24671068

IUPAC3-(2,4-difluorophenyl)sulfanylazepan-2-one
SMILESO=C1NCCCCC1Sc1ccc(F)cc1F
InChIInChI=1S/C12H13F2NOS/c13-8-4-5-10(9(14)7-8)17-11-3-1-2-6-15-12(11)16/h4-5,7,11H,1-3,6H2,(H,15,16)
InChIKeyMNPAPGMMMYDDQY-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.73
Rot. Bonds2

About 3-(2,4-difluorophenyl)sulfanylazepan-2-one

3-(2,4-difluorophenyl)sulfanylazepan-2-one (PubChem CID 24671068) has the molecular formula C12H13F2NOS and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)sulfanylazepan-2-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)sulfanylazepan-2-one
PubChem CID24671068
Molecular FormulaC12H13F2NOS
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name3-(2,4-difluorophenyl)sulfanylazepan-2-one
SMILESO=C1NCCCCC1Sc1ccc(F)cc1F
InChIInChI=1S/C12H13F2NOS/c13-8-4-5-10(9(14)7-8)17-11-3-1-2-6-15-12(11)16/h4-5,7,11H,1-3,6H2,(H,15,16)
InChIKeyMNPAPGMMMYDDQY-UHFFFAOYSA-N
XLogP2.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)sulfanylazepan-2-one?
The IUPAC name of 3-(2,4-difluorophenyl)sulfanylazepan-2-one (CID 24671068) is 3-(2,4-difluorophenyl)sulfanylazepan-2-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)sulfanylazepan-2-one?
The canonical SMILES for 3-(2,4-difluorophenyl)sulfanylazepan-2-one is O=C1NCCCCC1Sc1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)sulfanylazepan-2-one?
The InChIKey is MNPAPGMMMYDDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NOS/c13-8-4-5-10(9(14)7-8)17-11-3-1-2-6-15-12(11)16/h4-5,7,11H,1-3,6H2,(H,15,16).
What are the key properties of 3-(2,4-difluorophenyl)sulfanylazepan-2-one?
3-(2,4-difluorophenyl)sulfanylazepan-2-one has a molecular weight of 257.31 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)sulfanylazepan-2-one is sourced from PubChem (CID 24671068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).