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

C14H20O2S — CID 79946466

IUPAC3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol
SMILESCOc1ccccc1C1(O)CSCC(C)(C)C1
InChIInChI=1S/C14H20O2S/c1-13(2)8-14(15,10-17-9-13)11-6-4-5-7-12(11)16-3/h4-7,15H,8-10H2,1-3H3
InChIKeyUIVINXGKALLXMP-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.05
Rot. Bonds2

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

3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol (PubChem CID 79946466) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol
PubChem CID79946466
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol
SMILESCOc1ccccc1C1(O)CSCC(C)(C)C1
InChIInChI=1S/C14H20O2S/c1-13(2)8-14(15,10-17-9-13)11-6-4-5-7-12(11)16-3/h4-7,15H,8-10H2,1-3H3
InChIKeyUIVINXGKALLXMP-UHFFFAOYSA-N
XLogP3.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-(2-methoxyphenyl)thian-3-ol
CID 124510302
3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol
CID 79946366
3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol
CID 114601472
1-(2-fluoro-3-methoxyphenyl)-3,3-dimethylcyclopentan-1-ol
CID 82805652
1-(2-methoxyphenyl)-4-methylcyclohexan-1-ol
CID 60794785
3-amino-3-(2-methoxyphenyl)-1-methylcyclobutan-1-ol
CID 115025196
3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171958442
3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]cyclopentan-1-ol
CID 80699709
3,3,5,5-tetramethyl-1-(2-propan-2-yloxyphenyl)cyclohexan-1-ol
CID 115999419
3-isoquinolin-5-yl-5,5-dimethylthian-3-ol
CID 79946733
1-(2,5-dimethoxyphenyl)-3,3-dimethylcyclopentan-1-ol
CID 80699237
3-hydroxy-3-(2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 80502483

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol?
The IUPAC name of 3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol (CID 79946466) is 3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol is COc1ccccc1C1(O)CSCC(C)(C)C1.
What is the InChIKey of 3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol?
The InChIKey is UIVINXGKALLXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-13(2)8-14(15,10-17-9-13)11-6-4-5-7-12(11)16-3/h4-7,15H,8-10H2,1-3H3.
What are the key properties of 3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol?
3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol has a molecular weight of 252.38 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol is sourced from PubChem (CID 79946466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).