(E)-3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-2-ol

C12H13F3OS — CID 103091265

IUPAC(E)-3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-2-ol
SMILESC/C(=C\c1ccc(SC(F)(F)F)cc1)C(C)O
InChIInChI=1S/C12H13F3OS/c1-8(9(2)16)7-10-3-5-11(6-4-10)17-12(13,14)15/h3-7,9,16H,1-2H3/b8-7+
InChIKeyWFKDBEIMDXBZJZ-BQYQJAHWSA-N
MW262.30 g/mol
LogP4.08
Rot. Bonds3

About (E)-3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-2-ol

(E)-3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-2-ol (PubChem CID 103091265) has the molecular formula C12H13F3OS and a molecular weight of 262.30 g/mol. Its IUPAC name is (E)-3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-2-ol.

Molecular Properties

Compound Name(E)-3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-2-ol
PubChem CID103091265
Molecular FormulaC12H13F3OS
Molecular Weight262.30 g/mol
Exact Mass262.06
IUPAC Name(E)-3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-2-ol
SMILESC/C(=C\c1ccc(SC(F)(F)F)cc1)C(C)O
InChIInChI=1S/C12H13F3OS/c1-8(9(2)16)7-10-3-5-11(6-4-10)17-12(13,14)15/h3-7,9,16H,1-2H3/b8-7+
InChIKeyWFKDBEIMDXBZJZ-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-2-ol?
The IUPAC name of (E)-3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-2-ol (CID 103091265) is (E)-3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-2-ol.
What is the SMILES notation for (E)-3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-2-ol?
The canonical SMILES for (E)-3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-2-ol is C/C(=C\c1ccc(SC(F)(F)F)cc1)C(C)O.
What is the InChIKey of (E)-3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-2-ol?
The InChIKey is WFKDBEIMDXBZJZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13F3OS/c1-8(9(2)16)7-10-3-5-11(6-4-10)17-12(13,14)15/h3-7,9,16H,1-2H3/b8-7+.
What are the key properties of (E)-3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-2-ol?
(E)-3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-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)-3-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-2-ol is sourced from PubChem (CID 103091265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).