1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one

C11H12F2OS — CID 166641045

IUPAC1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one
SMILESCSc1cc(C(F)F)ccc1CC(C)=O
InChIInChI=1S/C11H12F2OS/c1-7(14)5-8-3-4-9(11(12)13)6-10(8)15-2/h3-4,6,11H,5H2,1-2H3
InChIKeyWKRGUXLPMCZFML-UHFFFAOYSA-N
MW230.28 g/mol
LogP3.48
Rot. Bonds4

About 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one

1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one (PubChem CID 166641045) has the molecular formula C11H12F2OS and a molecular weight of 230.28 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one
PubChem CID166641045
Molecular FormulaC11H12F2OS
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one
SMILESCSc1cc(C(F)F)ccc1CC(C)=O
InChIInChI=1S/C11H12F2OS/c1-7(14)5-8-3-4-9(11(12)13)6-10(8)15-2/h3-4,6,11H,5H2,1-2H3
InChIKeyWKRGUXLPMCZFML-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 84680200
1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 118826726
1-[3-(difluoromethyl)phenyl]propan-2-one;fluoromethane
CID 142914280
1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
CID 170836456
1-(4-ethyl-3-methylsulfanylphenyl)propan-2-one
CID 118849286
2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 134618935
1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one
CID 131388274
1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one
CID 117325853
2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid
CID 170837927
1-bromo-1-[2-(bromomethyl)-5-(difluoromethyl)phenyl]propan-2-one
CID 131507338
1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one
CID 131413916
1-[2-(bromomethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131527587

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one?
The IUPAC name of 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one (CID 166641045) is 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one.
What is the SMILES notation for 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one?
The canonical SMILES for 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one is CSc1cc(C(F)F)ccc1CC(C)=O.
What is the InChIKey of 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one?
The InChIKey is WKRGUXLPMCZFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2OS/c1-7(14)5-8-3-4-9(11(12)13)6-10(8)15-2/h3-4,6,11H,5H2,1-2H3.
What are the key properties of 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one?
1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one has a molecular weight of 230.28 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one is sourced from PubChem (CID 166641045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).