2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol

C11H14S — CID 142349679

IUPAC2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol
SMILESC=C(C)c1cc(S)c(C)cc1C
InChIInChI=1S/C11H14S/c1-7(2)10-6-11(12)9(4)5-8(10)3/h5-6,12H,1H2,2-4H3
InChIKeyXKGCNHYKDUZGEO-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.63
Rot. Bonds1

About 2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol

2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol (PubChem CID 142349679) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol.

Molecular Properties

Compound Name2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol
PubChem CID142349679
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol
SMILESC=C(C)c1cc(S)c(C)cc1C
InChIInChI=1S/C11H14S/c1-7(2)10-6-11(12)9(4)5-8(10)3/h5-6,12H,1H2,2-4H3
InChIKeyXKGCNHYKDUZGEO-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol 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

ethane;1,2,4-trimethyl-5-prop-1-en-2-ylbenzene
CID 163218853
4-methyl-3-prop-1-en-2-ylbenzenethiol
CID 142019930
2,4-dimethyl-5-prop-1-en-2-ylaniline;ethane
CID 177043564
1,5-dimethyl-2-[(E)-prop-1-enyl]-4-prop-1-en-2-ylbenzene
CID 169185434
sodium 2,4,5-trimethylbenzenethiol
CID 22351999
ethane;2-methylprop-1-ene;1,2,4,5-tetramethylbenzene
CID 166473604
actinium;3-methyl-4-prop-1-en-2-ylphenol
CID 20669254
2-methyl-5-prop-1-en-2-ylbenzene-1,4-diol
CID 10749539
1-(2,4,5-trimethylphenyl)ethenamine
CID 134277556
4-methoxy-2-methyl-1-prop-1-en-2-ylbenzene
CID 90442837
2-chloro-4-methyl-5-sulfanylbenzoic acid
CID 106861695
4-but-2-en-2-yl-2-methyl-1-prop-1-en-2-ylbenzene
CID 91045189

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol?
The IUPAC name of 2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol (CID 142349679) is 2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol.
What is the SMILES notation for 2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol?
The canonical SMILES for 2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol is C=C(C)c1cc(S)c(C)cc1C.
What is the InChIKey of 2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol?
The InChIKey is XKGCNHYKDUZGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-7(2)10-6-11(12)9(4)5-8(10)3/h5-6,12H,1H2,2-4H3.
What are the key properties of 2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol?
2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol has a molecular weight of 178.30 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-prop-1-en-2-ylbenzenethiol is sourced from PubChem (CID 142349679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).