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

C11H12F2OS — CID 118826726

IUPAC1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(F)F)cc1SC
InChIInChI=1S/C11H12F2OS/c1-3-9(14)8-5-4-7(11(12)13)6-10(8)15-2/h4-6,11H,3H2,1-2H3
InChIKeyWBNJXSCGNKVXOA-UHFFFAOYSA-N
MW230.28 g/mol
LogP3.94
Rot. Bonds4

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

1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one (PubChem CID 118826726) has the molecular formula C11H12F2OS and a molecular weight of 230.28 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
PubChem CID118826726
Molecular FormulaC11H12F2OS
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(F)F)cc1SC
InChIInChI=1S/C11H12F2OS/c1-3-9(14)8-5-4-7(11(12)13)6-10(8)15-2/h4-6,11H,3H2,1-2H3
InChIKeyWBNJXSCGNKVXOA-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid
CID 134657808
2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 134618935
1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 118851290
1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one
CID 166641045
1-[3-(difluoromethyl)phenyl]propan-1-one
CID 118813274
1-(4-methylsulfanylnaphthalen-1-yl)propan-1-one
CID 15650188
1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640837
1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 118838008
4-methylsulfanyl-2-propanoylbenzoic acid
CID 134649977
1-[3-(difluoromethyl)-2-fluorophenyl]propan-1-one
CID 126971228
1-(4-chloro-3-methylsulfanylphenyl)propan-1-one
CID 118854904
1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
CID 170836459

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one?
The IUPAC name of 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one (CID 118826726) is 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one.
What is the SMILES notation for 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one?
The canonical SMILES for 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one is CCC(=O)c1ccc(C(F)F)cc1SC.
What is the InChIKey of 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one?
The InChIKey is WBNJXSCGNKVXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2OS/c1-3-9(14)8-5-4-7(11(12)13)6-10(8)15-2/h4-6,11H,3H2,1-2H3.
What are the key properties of 1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one?
1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one has a molecular weight of 230.28 g/mol, XLogP of 3.94, 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-1-one is sourced from PubChem (CID 118826726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).