3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol

C14H16F4OS — CID 107287597

IUPAC3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(c2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C14H16F4OS/c1-12(2)6-13(19,8-20-7-12)9-3-4-10(11(15)5-9)14(16,17)18/h3-5,19H,6-8H2,1-2H3
InChIKeyFFOKIBGJYQMWQO-UHFFFAOYSA-N
MW308.34 g/mol
LogP4.20
Rot. Bonds1

About 3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol

3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol (PubChem CID 107287597) has the molecular formula C14H16F4OS and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol
PubChem CID107287597
Molecular FormulaC14H16F4OS
Molecular Weight308.34 g/mol
Exact Mass308.09
IUPAC Name3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(c2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C14H16F4OS/c1-12(2)6-13(19,8-20-7-12)9-3-4-10(11(15)5-9)14(16,17)18/h3-5,19H,6-8H2,1-2H3
InChIKeyFFOKIBGJYQMWQO-UHFFFAOYSA-N
XLogP4.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol
CID 79947637
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-propan-2-ylcyclobutan-1-ol
CID 107287922
3-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2,5,5-tetramethyloxolan-3-ol
CID 107287579
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylcyclohexan-1-ol
CID 107287029
1-(4-tert-butyl-3-fluorophenyl)cyclopropan-1-ol
CID 84780254
3-amino-1-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 107287648
4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene
CID 107290355
2-ethyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]cyclopentan-1-ol
CID 107287864
3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol
CID 79946466
1-(3,4-difluorophenyl)-4,4-dimethylcycloheptan-1-ol
CID 65086098
3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol
CID 79946366
1-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropan-1-ol
CID 117117438

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol?
The IUPAC name of 3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol (CID 107287597) is 3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol is CC1(C)CSCC(O)(c2ccc(C(F)(F)F)c(F)c2)C1.
What is the InChIKey of 3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol?
The InChIKey is FFOKIBGJYQMWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4OS/c1-12(2)6-13(19,8-20-7-12)9-3-4-10(11(15)5-9)14(16,17)18/h3-5,19H,6-8H2,1-2H3.
What are the key properties of 3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol?
3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol has a molecular weight of 308.34 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol is sourced from PubChem (CID 107287597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).