3-(5-fluoro-2-methoxyphenyl)-4,4-dimethylthian-3-ol

C14H19FO2S — CID 82770394

IUPAC3-(5-fluoro-2-methoxyphenyl)-4,4-dimethylthian-3-ol
SMILESCOc1ccc(F)cc1C1(O)CSCCC1(C)C
InChIInChI=1S/C14H19FO2S/c1-13(2)6-7-18-9-14(13,16)11-8-10(15)4-5-12(11)17-3/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyQQPFYPAZUMSFGZ-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.18
Rot. Bonds2

About 3-(5-fluoro-2-methoxyphenyl)-4,4-dimethylthian-3-ol

3-(5-fluoro-2-methoxyphenyl)-4,4-dimethylthian-3-ol (PubChem CID 82770394) has the molecular formula C14H19FO2S and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxyphenyl)-4,4-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxyphenyl)-4,4-dimethylthian-3-ol
PubChem CID82770394
Molecular FormulaC14H19FO2S
Molecular Weight270.37 g/mol
Exact Mass270.11
IUPAC Name3-(5-fluoro-2-methoxyphenyl)-4,4-dimethylthian-3-ol
SMILESCOc1ccc(F)cc1C1(O)CSCCC1(C)C
InChIInChI=1S/C14H19FO2S/c1-13(2)6-7-18-9-14(13,16)11-8-10(15)4-5-12(11)17-3/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyQQPFYPAZUMSFGZ-UHFFFAOYSA-N
XLogP3.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol
CID 79956068
1-(5-fluoro-2-methoxyphenyl)-4,4-dimethylcyclohexan-1-amine
CID 82768870
8-(5-fluoro-2-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-ol
CID 82770535
[4-(5-fluoro-2-methoxyphenyl)-1-methylpiperidin-4-yl]methanol
CID 82088194
1-(5-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclohexan-1-ol
CID 82770078
methyl 1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842814
1-(2,5-dimethoxyphenyl)-2,2-dimethylcyclopentan-1-ol
CID 79862324
3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol
CID 79956066
4-(5-fluoro-2-methoxyphenyl)oxan-4-amine
CID 80503676
(3S)-3-(2-methoxyphenyl)thian-3-ol
CID 124510302
1-(2-fluoro-3-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol
CID 82806761
2-(5-fluoro-2-methoxyphenyl)-2-methylcyclopropane-1-carboxylic acid
CID 82114871

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-4,4-dimethylthian-3-ol?
The IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-4,4-dimethylthian-3-ol (CID 82770394) is 3-(5-fluoro-2-methoxyphenyl)-4,4-dimethylthian-3-ol.
What is the SMILES notation for 3-(5-fluoro-2-methoxyphenyl)-4,4-dimethylthian-3-ol?
The canonical SMILES for 3-(5-fluoro-2-methoxyphenyl)-4,4-dimethylthian-3-ol is COc1ccc(F)cc1C1(O)CSCCC1(C)C.
What is the InChIKey of 3-(5-fluoro-2-methoxyphenyl)-4,4-dimethylthian-3-ol?
The InChIKey is QQPFYPAZUMSFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2S/c1-13(2)6-7-18-9-14(13,16)11-8-10(15)4-5-12(11)17-3/h4-5,8,16H,6-7,9H2,1-3H3.
What are the key properties of 3-(5-fluoro-2-methoxyphenyl)-4,4-dimethylthian-3-ol?
3-(5-fluoro-2-methoxyphenyl)-4,4-dimethylthian-3-ol has a molecular weight of 270.37 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxyphenyl)-4,4-dimethylthian-3-ol is sourced from PubChem (CID 82770394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).