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

C11H13F3OS — CID 115808769

IUPAC4,4,4-trifluoro-1-(2-methylsulfanylphenyl)butan-1-ol
SMILESCSc1ccccc1C(O)CCC(F)(F)F
InChIInChI=1S/C11H13F3OS/c1-16-10-5-3-2-4-8(10)9(15)6-7-11(12,13)14/h2-5,9,15H,6-7H2,1H3
InChIKeyJCXPENCJSYREQF-UHFFFAOYSA-N
MW250.28 g/mol
LogP3.78
Rot. Bonds4

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

4,4,4-trifluoro-1-(2-methylsulfanylphenyl)butan-1-ol (PubChem CID 115808769) has the molecular formula C11H13F3OS and a molecular weight of 250.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-methylsulfanylphenyl)butan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-methylsulfanylphenyl)butan-1-ol
PubChem CID115808769
Molecular FormulaC11H13F3OS
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name4,4,4-trifluoro-1-(2-methylsulfanylphenyl)butan-1-ol
SMILESCSc1ccccc1C(O)CCC(F)(F)F
InChIInChI=1S/C11H13F3OS/c1-16-10-5-3-2-4-8(10)9(15)6-7-11(12,13)14/h2-5,9,15H,6-7H2,1H3
InChIKeyJCXPENCJSYREQF-UHFFFAOYSA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylsulfanylphenyl)heptan-1-ol
CID 115783455
5,5,5-trifluoro-1-(2-fluorophenyl)pentan-1-ol
CID 115515409
3-ethyl-1-(2-methylsulfanylphenyl)heptan-1-ol
CID 114981298
2-(4-tert-butylphenyl)-1-(2-methylsulfanylphenyl)ethanol
CID 115786607
3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-ol
CID 115803243
2,2-dimethyl-1-(2-methylsulfanylphenyl)propan-1-ol
CID 115796515
5,5,5-trifluoro-1-[2-(trifluoromethoxy)phenyl]pentan-1-ol
CID 115515453
1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol
CID 107469294
1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoropentan-1-ol
CID 115828339
2-(4-chloro-2-fluorophenyl)-1-(2-methylsulfanylphenyl)ethanol
CID 115839731
2-methyl-1-(2-methylsulfanylphenyl)propan-1-ol
CID 115840237
1-(3-chloro-2-methylphenyl)-5,5,5-trifluoropentan-1-ol
CID 107103457

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-methylsulfanylphenyl)butan-1-ol?
The IUPAC name of 4,4,4-trifluoro-1-(2-methylsulfanylphenyl)butan-1-ol (CID 115808769) is 4,4,4-trifluoro-1-(2-methylsulfanylphenyl)butan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-methylsulfanylphenyl)butan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-1-(2-methylsulfanylphenyl)butan-1-ol is CSc1ccccc1C(O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(2-methylsulfanylphenyl)butan-1-ol?
The InChIKey is JCXPENCJSYREQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3OS/c1-16-10-5-3-2-4-8(10)9(15)6-7-11(12,13)14/h2-5,9,15H,6-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(2-methylsulfanylphenyl)butan-1-ol?
4,4,4-trifluoro-1-(2-methylsulfanylphenyl)butan-1-ol has a molecular weight of 250.28 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(2-methylsulfanylphenyl)butan-1-ol is sourced from PubChem (CID 115808769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).