5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene

C11H12S — CID 20826215

IUPAC5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene
SMILESC#Cc1cc(C)c(C)c(SC)c1
InChIInChI=1S/C11H12S/c1-5-10-6-8(2)9(3)11(7-10)12-4/h1,6-7H,2-4H3
InChIKeyVAZCGPUXRGMUHL-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.01
Rot. Bonds1

About 5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene

5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene (PubChem CID 20826215) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene.

Molecular Properties

Compound Name5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene
PubChem CID20826215
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene
SMILESC#Cc1cc(C)c(C)c(SC)c1
InChIInChI=1S/C11H12S/c1-5-10-6-8(2)9(3)11(7-10)12-4/h1,6-7H,2-4H3
InChIKeyVAZCGPUXRGMUHL-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene?
The IUPAC name of 5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene (CID 20826215) is 5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene.
What is the SMILES notation for 5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene?
The canonical SMILES for 5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene is C#Cc1cc(C)c(C)c(SC)c1.
What is the InChIKey of 5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene?
The InChIKey is VAZCGPUXRGMUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-5-10-6-8(2)9(3)11(7-10)12-4/h1,6-7H,2-4H3.
What are the key properties of 5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene?
5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene has a molecular weight of 176.28 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1,2-dimethyl-3-methylsulfanylbenzene is sourced from PubChem (CID 20826215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).