1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol

C11H16O3S — CID 170819807

IUPAC1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol
SMILESCOc1ccc(C)cc1C(O)C(O)CS
InChIInChI=1S/C11H16O3S/c1-7-3-4-10(14-2)8(5-7)11(13)9(12)6-15/h3-5,9,11-13,15H,6H2,1-2H3
InChIKeyLBSUOWYUZYXODM-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.33
Rot. Bonds4

About 1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol

1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819807) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170819807
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol
SMILESCOc1ccc(C)cc1C(O)C(O)CS
InChIInChI=1S/C11H16O3S/c1-7-3-4-10(14-2)8(5-7)11(13)9(12)6-15/h3-5,9,11-13,15H,6H2,1-2H3
InChIKeyLBSUOWYUZYXODM-UHFFFAOYSA-N
XLogP1.33
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol 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-dimethylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819432
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile
CID 170820366
1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819408
(2-fluoro-5-methylphenyl)-(2-methoxy-5-methylphenyl)methanol
CID 62509628
1,2-bis(2-methoxy-5-methylphenyl)ethanol
CID 115781516
3-amino-1-(2-methoxy-4-methylphenyl)propane-1,2-diol
CID 170827970
1-(2-methoxy-5-methylphenyl)pentan-1-ol
CID 61080930
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
1-cyclohexyl-2-(2-methoxy-5-methylphenyl)ethane-1,2-diol
CID 103459031
(2S)-2-amino-2-(2-methoxy-5-methylphenyl)ethanol
CID 55278412
4-amino-5-hydroxy-5-(2-methoxy-5-methylphenyl)pentanoic acid
CID 82348234
2-(butan-2-ylamino)-1-(2-methoxy-5-methylphenyl)-3-methylbutan-1-ol
CID 82313727

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol (CID 170819807) is 1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol is COc1ccc(C)cc1C(O)C(O)CS.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is LBSUOWYUZYXODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-7-3-4-10(14-2)8(5-7)11(13)9(12)6-15/h3-5,9,11-13,15H,6H2,1-2H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol?
1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 228.31 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).