5-(3,4-difluorophenyl)sulfanylpentan-2-one

C11H12F2OS — CID 43425972

IUPAC5-(3,4-difluorophenyl)sulfanylpentan-2-one
SMILESCC(=O)CCCSc1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2OS/c1-8(14)3-2-6-15-9-4-5-10(12)11(13)7-9/h4-5,7H,2-3,6H2,1H3
InChIKeyZSEHOMCKADHUAC-UHFFFAOYSA-N
MW230.28 g/mol
LogP3.43
Rot. Bonds5

About 5-(3,4-difluorophenyl)sulfanylpentan-2-one

5-(3,4-difluorophenyl)sulfanylpentan-2-one (PubChem CID 43425972) has the molecular formula C11H12F2OS and a molecular weight of 230.28 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)sulfanylpentan-2-one.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)sulfanylpentan-2-one
PubChem CID43425972
Molecular FormulaC11H12F2OS
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name5-(3,4-difluorophenyl)sulfanylpentan-2-one
SMILESCC(=O)CCCSc1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2OS/c1-8(14)3-2-6-15-9-4-5-10(12)11(13)7-9/h4-5,7H,2-3,6H2,1H3
InChIKeyZSEHOMCKADHUAC-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43224909
5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65260281
5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one
CID 43425970
3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine
CID 61385791
5-(4-tert-butylphenyl)sulfanylpentan-2-one
CID 43425963
2-(3,4-difluorophenyl)sulfanylethanol
CID 43392369
5-(3-bromophenyl)sulfanylpentan-2-one
CID 62804795
N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 60666996
5-(3,4-difluorophenyl)sulfanylpentan-2-amine
CID 64615787
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821822
3-(3,4-difluorophenyl)sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9045097
2-amino-4-(3,4-difluorophenyl)sulfanylbutanamide
CID 63033564

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)sulfanylpentan-2-one?
The IUPAC name of 5-(3,4-difluorophenyl)sulfanylpentan-2-one (CID 43425972) is 5-(3,4-difluorophenyl)sulfanylpentan-2-one.
What is the SMILES notation for 5-(3,4-difluorophenyl)sulfanylpentan-2-one?
The canonical SMILES for 5-(3,4-difluorophenyl)sulfanylpentan-2-one is CC(=O)CCCSc1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)sulfanylpentan-2-one?
The InChIKey is ZSEHOMCKADHUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2OS/c1-8(14)3-2-6-15-9-4-5-10(12)11(13)7-9/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 5-(3,4-difluorophenyl)sulfanylpentan-2-one?
5-(3,4-difluorophenyl)sulfanylpentan-2-one has a molecular weight of 230.28 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)sulfanylpentan-2-one is sourced from PubChem (CID 43425972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).