3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol

C12H17ClOS — CID 83940433

IUPAC3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol
SMILESCOc1c(C)cc(Cl)c(C)c1CCCS
InChIInChI=1S/C12H17ClOS/c1-8-7-11(13)9(2)10(5-4-6-15)12(8)14-3/h7,15H,4-6H2,1-3H3
InChIKeyJQZXXMRZKTWJEY-UHFFFAOYSA-N
MW244.79 g/mol
LogP3.83
Rot. Bonds4

About 3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol

3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol (PubChem CID 83940433) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol
PubChem CID83940433
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Name3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol
SMILESCOc1c(C)cc(Cl)c(C)c1CCCS
InChIInChI=1S/C12H17ClOS/c1-8-7-11(13)9(2)10(5-4-6-15)12(8)14-3/h7,15H,4-6H2,1-3H3
InChIKeyJQZXXMRZKTWJEY-UHFFFAOYSA-N
XLogP3.83
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-N-methylethanamine
CID 82552404
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84781042
1-[(5-chloro-2-methoxy-3,6-dimethylphenyl)methyl]cyclopropan-1-ol
CID 117354228
methyl 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetate
CID 82552401
3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol
CID 83925566
4-(6-chloro-3-methoxy-2,4-dimethylphenyl)butan-1-amine
CID 117356666
3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propan-1-ol
CID 117363862
3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propan-1-amine
CID 117361452
2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83940555
2-(5-chloro-2,3-dimethoxy-6-methylphenyl)ethanamine
CID 84693141
5-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentan-2-one
CID 83940685
2-(3-chloro-2,5-dimethyl-6-propan-2-yloxyphenyl)ethanamine
CID 82266808

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol?
The IUPAC name of 3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol (CID 83940433) is 3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol.
What is the SMILES notation for 3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol?
The canonical SMILES for 3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol is COc1c(C)cc(Cl)c(C)c1CCCS.
What is the InChIKey of 3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol?
The InChIKey is JQZXXMRZKTWJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClOS/c1-8-7-11(13)9(2)10(5-4-6-15)12(8)14-3/h7,15H,4-6H2,1-3H3.
What are the key properties of 3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol?
3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol has a molecular weight of 244.79 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol is sourced from PubChem (CID 83940433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).