3-(2,6-dimethylphenyl)prop-2-ene-1-thiol

C11H14S — CID 169454689

IUPAC3-(2,6-dimethylphenyl)prop-2-ene-1-thiol
SMILESCc1cccc(C)c1C=CCS
InChIInChI=1S/C11H14S/c1-9-5-3-6-10(2)11(9)7-4-8-12/h3-7,12H,8H2,1-2H3
InChIKeyXXFFLEIHTAWVDO-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.25
Rot. Bonds2

About 3-(2,6-dimethylphenyl)prop-2-ene-1-thiol

3-(2,6-dimethylphenyl)prop-2-ene-1-thiol (PubChem CID 169454689) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)prop-2-ene-1-thiol
PubChem CID169454689
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name3-(2,6-dimethylphenyl)prop-2-ene-1-thiol
SMILESCc1cccc(C)c1C=CCS
InChIInChI=1S/C11H14S/c1-9-5-3-6-10(2)11(9)7-4-8-12/h3-7,12H,8H2,1-2H3
InChIKeyXXFFLEIHTAWVDO-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2,6-dimethylphenyl)prop-2-ene-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

3-(2,6-dimethylphenyl)prop-2-en-1-amine
CID 169463179
3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol
CID 169454962
3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol
CID 169455191
3-(2-chloro-3-methylphenyl)prop-2-ene-1-thiol
CID 169454665
2-[(1E)-hexa-1,5-dienyl]-1,3-dimethylbenzene
CID 102344241
2-[(E)-hept-1-enyl]-1,3-dimethylbenzene
CID 102152874
2-[(1E,3E,5E)-6-(2,6-dimethylphenyl)hexa-1,3,5-trienyl]-1,3-dimethylbenzene
CID 102315083
2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene
CID 142162994
3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478584
5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione
CID 169455960
1,3-dimethyl-2-[(E)-2-methylsulfanylethenyl]benzene
CID 146239121
1,3-dimethyl-2-[(Z)-prop-1-enyl]benzene;2-methylpropane
CID 143961291

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(2,6-dimethylphenyl)prop-2-ene-1-thiol (CID 169454689) is 3-(2,6-dimethylphenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(2,6-dimethylphenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(2,6-dimethylphenyl)prop-2-ene-1-thiol is Cc1cccc(C)c1C=CCS.
What is the InChIKey of 3-(2,6-dimethylphenyl)prop-2-ene-1-thiol?
The InChIKey is XXFFLEIHTAWVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-9-5-3-6-10(2)11(9)7-4-8-12/h3-7,12H,8H2,1-2H3.
What are the key properties of 3-(2,6-dimethylphenyl)prop-2-ene-1-thiol?
3-(2,6-dimethylphenyl)prop-2-ene-1-thiol has a molecular weight of 178.30 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169454689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).