2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone

C14H17F3OS — CID 102752505

IUPAC2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
SMILESCc1cc(C(F)(F)F)ccc1C(=O)CSCC(C)C
InChIInChI=1S/C14H17F3OS/c1-9(2)7-19-8-13(18)12-5-4-11(6-10(12)3)14(15,16)17/h4-6,9H,7-8H2,1-3H3
InChIKeyWEBLQFBMBQMOEC-UHFFFAOYSA-N
MW290.35 g/mol
LogP4.59
Rot. Bonds5

About 2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone

2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 102752505) has the molecular formula C14H17F3OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
PubChem CID102752505
Molecular FormulaC14H17F3OS
Molecular Weight290.35 g/mol
Exact Mass290.10
IUPAC Name2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
SMILESCc1cc(C(F)(F)F)ccc1C(=O)CSCC(C)C
InChIInChI=1S/C14H17F3OS/c1-9(2)7-19-8-13(18)12-5-4-11(6-10(12)3)14(15,16)17/h4-6,9H,7-8H2,1-3H3
InChIKeyWEBLQFBMBQMOEC-UHFFFAOYSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one
CID 102756961
1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 60625119
4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 102752652
3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 175668332
1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412803
1-(2,4-dihydroxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43232339
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylsulfanyl)acetamide
CID 112779384
3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 102756704
2-hydroxy-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one
CID 103454075
1-[2-methyl-4-(trifluoromethyl)phenyl]-2-pyridin-2-ylethanone
CID 102752303
2-(3-bromophenyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102752332

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone (CID 102752505) is 2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone is Cc1cc(C(F)(F)F)ccc1C(=O)CSCC(C)C.
What is the InChIKey of 2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is WEBLQFBMBQMOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3OS/c1-9(2)7-19-8-13(18)12-5-4-11(6-10(12)3)14(15,16)17/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone?
2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 290.35 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 102752505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).