1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one

C10H10F2OS — CID 117308087

IUPAC1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one
SMILESCSc1c(F)cc(CC(C)=O)cc1F
InChIInChI=1S/C10H10F2OS/c1-6(13)3-7-4-8(11)10(14-2)9(12)5-7/h4-5H,3H2,1-2H3
InChIKeyAHJQHNBWACULND-UHFFFAOYSA-N
MW216.25 g/mol
LogP2.82
Rot. Bonds3

About 1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one

1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one (PubChem CID 117308087) has the molecular formula C10H10F2OS and a molecular weight of 216.25 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one
PubChem CID117308087
Molecular FormulaC10H10F2OS
Molecular Weight216.25 g/mol
Exact Mass216.04
IUPAC Name1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one
SMILESCSc1c(F)cc(CC(C)=O)cc1F
InChIInChI=1S/C10H10F2OS/c1-6(13)3-7-4-8(11)10(14-2)9(12)5-7/h4-5H,3H2,1-2H3
InChIKeyAHJQHNBWACULND-UHFFFAOYSA-N
XLogP2.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one
CID 117434210
1-(3-fluoro-5-methylsulfanylphenyl)propan-2-one
CID 118804158
1-(4-ethyl-3-fluorophenyl)propan-2-one
CID 118824683
4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117367788
3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid
CID 117404944
(3,5-difluoro-4-methylsulfanylphenyl)methanamine
CID 63814041
1-(3,4,5-trihydroxyphenyl)propan-2-one
CID 55250541
1-(3-fluoro-5-hydroxy-4-methoxyphenyl)propan-2-one
CID 117287591
1-(3,4-difluoro-5-nitrophenyl)propan-2-one
CID 117306145
2-(3,5-difluoro-4-methylsulfanylphenyl)ethanamine
CID 63818519
N-[(3,5-difluoro-4-methylsulfanylphenyl)methyl]ethanamine
CID 63812832
1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one
CID 66898502

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one?
The IUPAC name of 1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one (CID 117308087) is 1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one?
The canonical SMILES for 1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one is CSc1c(F)cc(CC(C)=O)cc1F.
What is the InChIKey of 1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one?
The InChIKey is AHJQHNBWACULND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2OS/c1-6(13)3-7-4-8(11)10(14-2)9(12)5-7/h4-5H,3H2,1-2H3.
What are the key properties of 1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one?
1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one has a molecular weight of 216.25 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one is sourced from PubChem (CID 117308087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).