2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran

C17H12OS — CID 102160333

IUPAC2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran
SMILESCSc1oc2ccccc2c1C#Cc1ccccc1
InChIInChI=1S/C17H12OS/c1-19-17-15(12-11-13-7-3-2-4-8-13)14-9-5-6-10-16(14)18-17/h2-10H,1H3
InChIKeyUCGOSZDQWJMHHP-UHFFFAOYSA-N
MW264.35 g/mol
LogP4.55
Rot. Bonds1

About 2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran

2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran (PubChem CID 102160333) has the molecular formula C17H12OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran.

Molecular Properties

Compound Name2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran
PubChem CID102160333
Molecular FormulaC17H12OS
Molecular Weight264.35 g/mol
Exact Mass264.06
IUPAC Name2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran
SMILESCSc1oc2ccccc2c1C#Cc1ccccc1
InChIInChI=1S/C17H12OS/c1-19-17-15(12-11-13-7-3-2-4-8-13)14-9-5-6-10-16(14)18-17/h2-10H,1H3
InChIKeyUCGOSZDQWJMHHP-UHFFFAOYSA-N
XLogP4.55
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran 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

Dibenzofuran
CID 568
2,3-Dimethylbenzofuran
CID 2734646
2-Methylbenzofuran
CID 20263
Benzofurans
CID 253613
2-Phenyl-benzofuran
CID 3517936
Dibenzofuran, 4-methyl-
CID 43489
5-Methyl-2-phenyl-1-benzofuran
CID 1211950
2-Iododibenzofuran
CID 223327
2-Methyldibenzofuran
CID 81755
2-Ethylbenzofuran
CID 76582
5-(3-tert-butylbenzofuran-2-yl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one
CID 54688104
4-(3-Phenyl-1-benzofuran-2-yl)butan-2-one
CID 873105

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran?
The IUPAC name of 2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran (CID 102160333) is 2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran.
What is the SMILES notation for 2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran?
The canonical SMILES for 2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran is CSc1oc2ccccc2c1C#Cc1ccccc1.
What is the InChIKey of 2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran?
The InChIKey is UCGOSZDQWJMHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12OS/c1-19-17-15(12-11-13-7-3-2-4-8-13)14-9-5-6-10-16(14)18-17/h2-10H,1H3.
What are the key properties of 2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran?
2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran has a molecular weight of 264.35 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-(2-phenylethynyl)-1-benzofuran is sourced from PubChem (CID 102160333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).