4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol

C12H15F3OS — CID 65148752

IUPAC4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol
SMILESCSCCC(O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3OS/c1-17-7-6-11(16)8-9-2-4-10(5-3-9)12(13,14)15/h2-5,11,16H,6-8H2,1H3
InChIKeyCEMIHKQXVJJKMJ-UHFFFAOYSA-N
MW264.31 g/mol
LogP3.36
Rot. Bonds5

About 4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol

4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol (PubChem CID 65148752) has the molecular formula C12H15F3OS and a molecular weight of 264.31 g/mol. Its IUPAC name is 4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol
PubChem CID65148752
Molecular FormulaC12H15F3OS
Molecular Weight264.31 g/mol
Exact Mass264.08
IUPAC Name4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol
SMILESCSCCC(O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3OS/c1-17-7-6-11(16)8-9-2-4-10(5-3-9)12(13,14)15/h2-5,11,16H,6-8H2,1H3
InChIKeyCEMIHKQXVJJKMJ-UHFFFAOYSA-N
XLogP3.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,5,5-trifluoro-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 79953429
4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 55095519
3-methyl-4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 114222114
1-methoxy-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62606366
4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 103147476
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-2-ol
CID 79952878
1-(3,5-difluorophenyl)-4-methylsulfanylbutan-2-ol
CID 105402534
1-(3-bromo-4-fluorophenyl)-4-methylsulfanylbutan-2-ol
CID 63901398
3-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 105142670
4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol
CID 115791046
4-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 105091191
3-ethyl-3-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 116752705

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol?
The IUPAC name of 4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol (CID 65148752) is 4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol.
What is the SMILES notation for 4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol?
The canonical SMILES for 4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol is CSCCC(O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol?
The InChIKey is CEMIHKQXVJJKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3OS/c1-17-7-6-11(16)8-9-2-4-10(5-3-9)12(13,14)15/h2-5,11,16H,6-8H2,1H3.
What are the key properties of 4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol?
4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol has a molecular weight of 264.31 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol is sourced from PubChem (CID 65148752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).