1-methoxy-4-(2-phenylsulfanylethynyl)benzene

C15H12OS — CID 13078083

IUPAC1-methoxy-4-(2-phenylsulfanylethynyl)benzene
SMILESCOc1ccc(C#CSc2ccccc2)cc1
InChIInChI=1S/C15H12OS/c1-16-14-9-7-13(8-10-14)11-12-17-15-5-3-2-4-6-15/h2-10H,1H3
InChIKeyNTMJOCSFVDYODB-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.80
Rot. Bonds2

About 1-methoxy-4-(2-phenylsulfanylethynyl)benzene

1-methoxy-4-(2-phenylsulfanylethynyl)benzene (PubChem CID 13078083) has the molecular formula C15H12OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-methoxy-4-(2-phenylsulfanylethynyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-(2-phenylsulfanylethynyl)benzene
PubChem CID13078083
Molecular FormulaC15H12OS
Molecular Weight240.33 g/mol
Exact Mass240.06
IUPAC Name1-methoxy-4-(2-phenylsulfanylethynyl)benzene
SMILESCOc1ccc(C#CSc2ccccc2)cc1
InChIInChI=1S/C15H12OS/c1-16-14-9-7-13(8-10-14)11-12-17-15-5-3-2-4-6-15/h2-10H,1H3
InChIKeyNTMJOCSFVDYODB-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxy-4-(2-phenylsulfanylethynyl)benzene?
The IUPAC name of 1-methoxy-4-(2-phenylsulfanylethynyl)benzene (CID 13078083) is 1-methoxy-4-(2-phenylsulfanylethynyl)benzene.
What is the SMILES notation for 1-methoxy-4-(2-phenylsulfanylethynyl)benzene?
The canonical SMILES for 1-methoxy-4-(2-phenylsulfanylethynyl)benzene is COc1ccc(C#CSc2ccccc2)cc1.
What is the InChIKey of 1-methoxy-4-(2-phenylsulfanylethynyl)benzene?
The InChIKey is NTMJOCSFVDYODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12OS/c1-16-14-9-7-13(8-10-14)11-12-17-15-5-3-2-4-6-15/h2-10H,1H3.
What are the key properties of 1-methoxy-4-(2-phenylsulfanylethynyl)benzene?
1-methoxy-4-(2-phenylsulfanylethynyl)benzene has a molecular weight of 240.33 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(2-phenylsulfanylethynyl)benzene is sourced from PubChem (CID 13078083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).