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

C12H13F3OS — CID 19878430

IUPAC2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCSC(C)(C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3OS/c1-11(2,17-3)10(16)8-4-6-9(7-5-8)12(13,14)15/h4-7H,1-3H3
InChIKeyCRZCPPNLHWYHPY-UHFFFAOYSA-N
MW262.30 g/mol
LogP4.03
Rot. Bonds3

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

2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 19878430) has the molecular formula C12H13F3OS and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID19878430
Molecular FormulaC12H13F3OS
Molecular Weight262.30 g/mol
Exact Mass262.06
IUPAC Name2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCSC(C)(C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3OS/c1-11(2,17-3)10(16)8-4-6-9(7-5-8)12(13,14)15/h4-7H,1-3H3
InChIKeyCRZCPPNLHWYHPY-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-methylsulfanyl-1-phenylpropan-1-one
CID 19001344
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 141127548
2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 11560797
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
2-amino-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 116558577
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone
CID 102059263
2-methyl-2-methylsulfanyl-1-thiophen-3-ylpropan-1-one
CID 130648516
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
N'-tert-butyl-4-(trifluoromethyl)benzohydrazide
CID 141237629
4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium
CID 161087334

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one (CID 19878430) is 2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one is CSC(C)(C)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is CRZCPPNLHWYHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3OS/c1-11(2,17-3)10(16)8-4-6-9(7-5-8)12(13,14)15/h4-7H,1-3H3.
What are the key properties of 2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 262.30 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 19878430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).