1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol

C10H13ClO2S — CID 116829994

IUPAC1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol
SMILESCOc1cc(C)c(C(O)CS)cc1Cl
InChIInChI=1S/C10H13ClO2S/c1-6-3-10(13-2)8(11)4-7(6)9(12)5-14/h3-4,9,12,14H,5H2,1-2H3
InChIKeyIRRNWBSEIQFMIX-UHFFFAOYSA-N
MW232.73 g/mol
LogP2.62
Rot. Bonds3

About 1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol

1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol (PubChem CID 116829994) has the molecular formula C10H13ClO2S and a molecular weight of 232.73 g/mol. Its IUPAC name is 1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol.

Molecular Properties

Compound Name1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol
PubChem CID116829994
Molecular FormulaC10H13ClO2S
Molecular Weight232.73 g/mol
Exact Mass232.03
IUPAC Name1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol
SMILESCOc1cc(C)c(C(O)CS)cc1Cl
InChIInChI=1S/C10H13ClO2S/c1-6-3-10(13-2)8(11)4-7(6)9(12)5-14/h3-4,9,12,14H,5H2,1-2H3
InChIKeyIRRNWBSEIQFMIX-UHFFFAOYSA-N
XLogP2.62
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.73
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol 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-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-sulfanylethanol
CID 116829986
2-chloro-1-(5-chloro-4-methoxy-2-methylphenyl)propan-1-ol
CID 116863671
2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)ethanethiol
CID 116868616
2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)-2-methylpropan-1-ol
CID 116836078
2-(5-chloro-4-methoxy-2-methylphenyl)propan-1-amine
CID 82284471
2-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)ethanol
CID 116863542
2-(5-chloro-4-methoxy-2-methylphenyl)-2-(dimethylamino)ethanol
CID 116857246
2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-ol
CID 82300217
2-amino-1-(2,5-dichloro-4-methoxyphenyl)ethanol
CID 82291508
2-chloro-2-(5-chloro-4-methoxy-2-methylphenyl)acetic acid
CID 82296774
methyl 2-amino-2-(5-chloro-4-methoxy-2-methylphenyl)acetate
CID 116856914
methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate
CID 116964394

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol?
The IUPAC name of 1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol (CID 116829994) is 1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol.
What is the SMILES notation for 1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol?
The canonical SMILES for 1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol is COc1cc(C)c(C(O)CS)cc1Cl.
What is the InChIKey of 1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol?
The InChIKey is IRRNWBSEIQFMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2S/c1-6-3-10(13-2)8(11)4-7(6)9(12)5-14/h3-4,9,12,14H,5H2,1-2H3.
What are the key properties of 1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol?
1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol has a molecular weight of 232.73 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol is sourced from PubChem (CID 116829994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).