1-methylsulfanyl-2-(2-phenylethynyl)benzene

C15H12S — CID 11470139

IUPAC1-methylsulfanyl-2-(2-phenylethynyl)benzene
SMILESCSc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C15H12S/c1-16-15-10-6-5-9-14(15)12-11-13-7-3-2-4-8-13/h2-10H,1H3
InChIKeyJYOUKNKBFDSGGB-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.81
Rot. Bonds1

About 1-methylsulfanyl-2-(2-phenylethynyl)benzene

1-methylsulfanyl-2-(2-phenylethynyl)benzene (PubChem CID 11470139) has the molecular formula C15H12S and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-methylsulfanyl-2-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-methylsulfanyl-2-(2-phenylethynyl)benzene
PubChem CID11470139
Molecular FormulaC15H12S
Molecular Weight224.33 g/mol
Exact Mass224.07
IUPAC Name1-methylsulfanyl-2-(2-phenylethynyl)benzene
SMILESCSc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C15H12S/c1-16-15-10-6-5-9-14(15)12-11-13-7-3-2-4-8-13/h2-10H,1H3
InChIKeyJYOUKNKBFDSGGB-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-2-(2-phenylethynyl)benzene?
The IUPAC name of 1-methylsulfanyl-2-(2-phenylethynyl)benzene (CID 11470139) is 1-methylsulfanyl-2-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-methylsulfanyl-2-(2-phenylethynyl)benzene?
The canonical SMILES for 1-methylsulfanyl-2-(2-phenylethynyl)benzene is CSc1ccccc1C#Cc1ccccc1.
What is the InChIKey of 1-methylsulfanyl-2-(2-phenylethynyl)benzene?
The InChIKey is JYOUKNKBFDSGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12S/c1-16-15-10-6-5-9-14(15)12-11-13-7-3-2-4-8-13/h2-10H,1H3.
What are the key properties of 1-methylsulfanyl-2-(2-phenylethynyl)benzene?
1-methylsulfanyl-2-(2-phenylethynyl)benzene has a molecular weight of 224.33 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-2-(2-phenylethynyl)benzene is sourced from PubChem (CID 11470139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).