3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol

C12H18O2S — CID 83938199

IUPAC3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol
SMILESCOc1ccc(OC)c(CC(C)CS)c1
InChIInChI=1S/C12H18O2S/c1-9(8-15)6-10-7-11(13-2)4-5-12(10)14-3/h4-5,7,9,15H,6,8H2,1-3H3
InChIKeyCQKOIPIBICJAFX-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.81
Rot. Bonds5

About 3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol

3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol (PubChem CID 83938199) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol
PubChem CID83938199
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol
SMILESCOc1ccc(OC)c(CC(C)CS)c1
InChIInChI=1S/C12H18O2S/c1-9(8-15)6-10-7-11(13-2)4-5-12(10)14-3/h4-5,7,9,15H,6,8H2,1-3H3
InChIKeyCQKOIPIBICJAFX-UHFFFAOYSA-N
XLogP2.81
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol 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

1-(2,5-dimethoxyphenyl)-4-methylpentan-2-amine
CID 62755079
2-[(2,5-dimethoxyphenyl)methyl]butan-1-ol
CID 116930738
2-(2,2-diethoxyethyl)-1,4-dimethoxybenzene
CID 146004697
N-[1-(2,5-dimethoxyphenyl)propan-2-yl]-2-methylpropan-1-amine
CID 82262391
1-(2,5-dimethoxyphenyl)pentan-2-amine
CID 82255255
1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one
CID 58139295
(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100546355
2-[(2,5-dimethoxyphenyl)methyl]-3-hydroxypropanenitrile
CID 82350267
1,4-dimethoxy-2-(2-octadecylicosyl)benzene
CID 19875610
3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol
CID 83928473
3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid
CID 82351985
ethyl 2-amino-3-(2,5-dimethoxyphenyl)propanoate
CID 4284804

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol (CID 83938199) is 3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol is COc1ccc(OC)c(CC(C)CS)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol?
The InChIKey is CQKOIPIBICJAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-9(8-15)6-10-7-11(13-2)4-5-12(10)14-3/h4-5,7,9,15H,6,8H2,1-3H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol?
3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol has a molecular weight of 226.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-2-methylpropane-1-thiol is sourced from PubChem (CID 83938199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).