3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropane-1-thiol

C13H20OS — CID 83941900

IUPAC3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropane-1-thiol
SMILESCOc1c(C)cc(C)cc1CC(C)CS
InChIInChI=1S/C13H20OS/c1-9-5-11(3)13(14-4)12(6-9)7-10(2)8-15/h5-6,10,15H,7-8H2,1-4H3
InChIKeyKKMPUYUTLYKWEA-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.42
Rot. Bonds4

About 3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropane-1-thiol

3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropane-1-thiol (PubChem CID 83941900) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropane-1-thiol
PubChem CID83941900
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropane-1-thiol
SMILESCOc1c(C)cc(C)cc1CC(C)CS
InChIInChI=1S/C13H20OS/c1-9-5-11(3)13(14-4)12(6-9)7-10(2)8-15/h5-6,10,15H,7-8H2,1-4H3
InChIKeyKKMPUYUTLYKWEA-UHFFFAOYSA-N
XLogP3.42
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.42
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-methoxy-1,5-dimethyl-3-(2-methylbut-3-ynyl)benzene
CID 83941963
1-(2-methoxy-3,5-dimethylphenyl)-N-(2-methoxyethyl)propan-2-amine
CID 82262565
ethane;1-ethyl-2-methoxy-3,5-dimethylbenzene
CID 169219679
2-(aminomethyl)-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutan-1-ol
CID 83941920
ethyl 3-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate
CID 82351880
ethane;2-methoxy-1,3,5-trimethylbenzene
CID 142174927
2-(2-methoxy-3,5-dimethylphenyl)acetamide
CID 82491159
5-(3,5-dimethyl-2-propoxyphenyl)-4-methylpentan-2-one
CID 83942194
2-[(2-methoxy-3,5-dimethylphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137616
2-methoxy-1,5-dimethyl-3-propan-2-ylbenzene
CID 149196721
(2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid
CID 115169975
N'-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N'-methylmethanediamine
CID 115226227

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropane-1-thiol?
The IUPAC name of 3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropane-1-thiol (CID 83941900) is 3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropane-1-thiol.
What is the SMILES notation for 3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropane-1-thiol?
The canonical SMILES for 3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropane-1-thiol is COc1c(C)cc(C)cc1CC(C)CS.
What is the InChIKey of 3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropane-1-thiol?
The InChIKey is KKMPUYUTLYKWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-9-5-11(3)13(14-4)12(6-9)7-10(2)8-15/h5-6,10,15H,7-8H2,1-4H3.
What are the key properties of 3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropane-1-thiol?
3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropane-1-thiol has a molecular weight of 224.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropane-1-thiol is sourced from PubChem (CID 83941900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).