1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol

C11H13F3OS — CID 83958412

IUPAC1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol
SMILESCCC(O)(c1ccc(SC)cc1)C(F)(F)F
InChIInChI=1S/C11H13F3OS/c1-3-10(15,11(12,13)14)8-4-6-9(16-2)7-5-8/h4-7,15H,3H2,1-2H3
InChIKeyLZLGUCNPIBTJFU-UHFFFAOYSA-N
MW250.28 g/mol
LogP3.57
Rot. Bonds3

About 1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol

1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol (PubChem CID 83958412) has the molecular formula C11H13F3OS and a molecular weight of 250.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol
PubChem CID83958412
Molecular FormulaC11H13F3OS
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol
SMILESCCC(O)(c1ccc(SC)cc1)C(F)(F)F
InChIInChI=1S/C11H13F3OS/c1-3-10(15,11(12,13)14)8-4-6-9(16-2)7-5-8/h4-7,15H,3H2,1-2H3
InChIKeyLZLGUCNPIBTJFU-UHFFFAOYSA-N
XLogP3.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol (CID 83958412) is 1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol is CCC(O)(c1ccc(SC)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol?
The InChIKey is LZLGUCNPIBTJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3OS/c1-3-10(15,11(12,13)14)8-4-6-9(16-2)7-5-8/h4-7,15H,3H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol?
1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol has a molecular weight of 250.28 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol is sourced from PubChem (CID 83958412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).