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

C13H17F3OS — CID 114222114

IUPAC3-methyl-4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol
SMILESCSCC(C)C(O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3OS/c1-9(8-18-2)12(17)7-10-3-5-11(6-4-10)13(14,15)16/h3-6,9,12,17H,7-8H2,1-2H3
InChIKeyIIFCGAXLUBLJTP-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.61
Rot. Bonds5

About 3-methyl-4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol

3-methyl-4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol (PubChem CID 114222114) has the molecular formula C13H17F3OS and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-methyl-4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name3-methyl-4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol
PubChem CID114222114
Molecular FormulaC13H17F3OS
Molecular Weight278.34 g/mol
Exact Mass278.10
IUPAC Name3-methyl-4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol
SMILESCSCC(C)C(O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3OS/c1-9(8-18-2)12(17)7-10-3-5-11(6-4-10)13(14,15)16/h3-6,9,12,17H,7-8H2,1-2H3
InChIKeyIIFCGAXLUBLJTP-UHFFFAOYSA-N
XLogP3.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 65148752
1-(2-methyltellanylpropyl)-4-(trifluoromethyl)benzene
CID 23075300
3-ethyl-3-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 116752705
dimethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]stibane
CID 87141209
1-methoxy-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62606366
tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 140541784
(1R)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethanol
CID 162576270
5,5,5-trifluoro-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 79953429
4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol
CID 115791046
3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol
CID 103448650
N-(3-hydroxy-4-methylpentyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 111461371
1-(6-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 63555423

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol?
The IUPAC name of 3-methyl-4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol (CID 114222114) is 3-methyl-4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol.
What is the SMILES notation for 3-methyl-4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol?
The canonical SMILES for 3-methyl-4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol is CSCC(C)C(O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol?
The InChIKey is IIFCGAXLUBLJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3OS/c1-9(8-18-2)12(17)7-10-3-5-11(6-4-10)13(14,15)16/h3-6,9,12,17H,7-8H2,1-2H3.
What are the key properties of 3-methyl-4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol?
3-methyl-4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol has a molecular weight of 278.34 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]butan-2-ol is sourced from PubChem (CID 114222114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).