(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol

C12H13F3OS — CID 132535331

IUPAC(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol
SMILESCC(C)(O)/C=C/Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3OS/c1-11(2,16)7-8-17-10-5-3-9(4-6-10)12(13,14)15/h3-8,16H,1-2H3/b8-7+
InChIKeyXWPHKCBCOOFBCT-BQYQJAHWSA-N
MW262.30 g/mol
LogP4.08
Rot. Bonds3

About (E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol

(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol (PubChem CID 132535331) has the molecular formula C12H13F3OS and a molecular weight of 262.30 g/mol. Its IUPAC name is (E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol
PubChem CID132535331
Molecular FormulaC12H13F3OS
Molecular Weight262.30 g/mol
Exact Mass262.06
IUPAC Name(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol
SMILESCC(C)(O)/C=C/Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3OS/c1-11(2,16)7-8-17-10-5-3-9(4-6-10)12(13,14)15/h3-8,16H,1-2H3/b8-7+
InChIKeyXWPHKCBCOOFBCT-BQYQJAHWSA-N
XLogP4.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
4-(Trifluoromethylthio)toluene
CID 2777908
4-[(Trifluoroacetyl)thio]toluene
CID 2782430
1,1,1-Trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one
CID 60722950
[(3,3,3-Trifluoro-1-propen-1-yl)thio]toluene
CID 16720496
beta,beta-Difluoro-4-(methylthio)styrene
CID 102110854
(2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol
CID 154712784
Benzene, 1-methyl-4-[(2,2,2-trifluoroethyl)thio]-
CID 10703466
4-Trifluoromethyl thioanisole
CID 10987087
1-Propan-2-ylsulfanyl-4-(trifluoromethyl)benzene
CID 21805888
1-Ethylsulfanyl-4-(fluoromethyl)benzene
CID 59582182
1-(Methylthio)-4-(1,2,2-trifluoroethenyl)benzene
CID 71138561

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol?
The IUPAC name of (E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol (CID 132535331) is (E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol.
What is the SMILES notation for (E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol?
The canonical SMILES for (E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol is CC(C)(O)/C=C/Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol?
The InChIKey is XWPHKCBCOOFBCT-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13F3OS/c1-11(2,16)7-8-17-10-5-3-9(4-6-10)12(13,14)15/h3-8,16H,1-2H3/b8-7+.
What are the key properties of (E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol?
(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol has a molecular weight of 262.30 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbut-3-en-2-ol is sourced from PubChem (CID 132535331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).