1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one

C11H11F3OS — CID 62692540

IUPAC1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
SMILESCSCC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3OS/c1-16-7-10(15)6-8-2-4-9(5-3-8)11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyNUJKAIPPVKADTC-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.18
Rot. Bonds4

About 1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one

1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 62692540) has the molecular formula C11H11F3OS and a molecular weight of 248.27 g/mol. Its IUPAC name is 1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
PubChem CID62692540
Molecular FormulaC11H11F3OS
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
SMILESCSCC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3OS/c1-16-7-10(15)6-8-2-4-9(5-3-8)11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyNUJKAIPPVKADTC-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 65129885
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 53443936
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
CID 63833110
1-(2,2,2-trifluoroethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 116588598
1-(4-deuteriocarbonylphenyl)-3-methylsulfanylpropan-2-one
CID 59168786
N-cyclopropyl-2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 134004426
1-(4-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 91020415
1-(5-ethylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 114967719
5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 114965023
4-phenyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 62115398
4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one
CID 116614647

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one (CID 62692540) is 1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one is CSCC(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is NUJKAIPPVKADTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3OS/c1-16-7-10(15)6-8-2-4-9(5-3-8)11(12,13)14/h2-5H,6-7H2,1H3.
What are the key properties of 1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one?
1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 248.27 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 62692540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).