3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol

C14H19FOS — CID 79947637

IUPAC3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol
SMILESCc1cc(C2(O)CSCC(C)(C)C2)ccc1F
InChIInChI=1S/C14H19FOS/c1-10-6-11(4-5-12(10)15)14(16)7-13(2,3)8-17-9-14/h4-6,16H,7-9H2,1-3H3
InChIKeyCLSGKCAPNDSMGE-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.48
Rot. Bonds1

About 3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol

3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol (PubChem CID 79947637) has the molecular formula C14H19FOS and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol
PubChem CID79947637
Molecular FormulaC14H19FOS
Molecular Weight254.37 g/mol
Exact Mass254.11
IUPAC Name3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol
SMILESCc1cc(C2(O)CSCC(C)(C)C2)ccc1F
InChIInChI=1S/C14H19FOS/c1-10-6-11(4-5-12(10)15)14(16)7-13(2,3)8-17-9-14/h4-6,16H,7-9H2,1-3H3
InChIKeyCLSGKCAPNDSMGE-UHFFFAOYSA-N
XLogP3.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol
CID 107287597
1-(4-fluoro-3-methylphenyl)-3-methylcyclobutan-1-ol
CID 103564406
1-(4-fluoro-3-methylphenyl)-2,4,4-trimethylcyclopentan-1-ol
CID 106663637
3-(4-fluoro-3-methylphenyl)oxetane-3-thiol
CID 116872842
3-(4-fluoro-3-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171959317
4-ethyl-1-(4-fluoro-3-methylphenyl)cycloheptan-1-ol
CID 65086040
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
5-fluoro-1-(4-fluoro-3-methylphenyl)-2,3-dihydroinden-1-ol
CID 116531754
3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol
CID 79952551
3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol
CID 79946811

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol (CID 79947637) is 3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol is Cc1cc(C2(O)CSCC(C)(C)C2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol?
The InChIKey is CLSGKCAPNDSMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FOS/c1-10-6-11(4-5-12(10)15)14(16)7-13(2,3)8-17-9-14/h4-6,16H,7-9H2,1-3H3.
What are the key properties of 3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol?
3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol has a molecular weight of 254.37 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol is sourced from PubChem (CID 79947637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).