4-benzylsulfanyl-3-phenyl-1-benzofuran

C21H16OS — CID 91242515

IUPAC4-benzylsulfanyl-3-phenyl-1-benzofuran
SMILESc1ccc(CSc2cccc3occ(-c4ccccc4)c23)cc1
InChIInChI=1S/C21H16OS/c1-3-8-16(9-4-1)15-23-20-13-7-12-19-21(20)18(14-22-19)17-10-5-2-6-11-17/h1-14H,15H2
InChIKeyGSLBNOHMFINHEX-UHFFFAOYSA-N
MW316.43 g/mol
LogP6.39
Rot. Bonds4

About 4-benzylsulfanyl-3-phenyl-1-benzofuran

4-benzylsulfanyl-3-phenyl-1-benzofuran (PubChem CID 91242515) has the molecular formula C21H16OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 4-benzylsulfanyl-3-phenyl-1-benzofuran.

Molecular Properties

Compound Name4-benzylsulfanyl-3-phenyl-1-benzofuran
PubChem CID91242515
Molecular FormulaC21H16OS
Molecular Weight316.43 g/mol
Exact Mass316.09
IUPAC Name4-benzylsulfanyl-3-phenyl-1-benzofuran
SMILESc1ccc(CSc2cccc3occ(-c4ccccc4)c23)cc1
InChIInChI=1S/C21H16OS/c1-3-8-16(9-4-1)15-23-20-13-7-12-19-21(20)18(14-22-19)17-10-5-2-6-11-17/h1-14H,15H2
InChIKeyGSLBNOHMFINHEX-UHFFFAOYSA-N
XLogP6.39
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.43
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-3-phenyl-1-benzofuran?
The IUPAC name of 4-benzylsulfanyl-3-phenyl-1-benzofuran (CID 91242515) is 4-benzylsulfanyl-3-phenyl-1-benzofuran.
What is the SMILES notation for 4-benzylsulfanyl-3-phenyl-1-benzofuran?
The canonical SMILES for 4-benzylsulfanyl-3-phenyl-1-benzofuran is c1ccc(CSc2cccc3occ(-c4ccccc4)c23)cc1.
What is the InChIKey of 4-benzylsulfanyl-3-phenyl-1-benzofuran?
The InChIKey is GSLBNOHMFINHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16OS/c1-3-8-16(9-4-1)15-23-20-13-7-12-19-21(20)18(14-22-19)17-10-5-2-6-11-17/h1-14H,15H2.
What are the key properties of 4-benzylsulfanyl-3-phenyl-1-benzofuran?
4-benzylsulfanyl-3-phenyl-1-benzofuran has a molecular weight of 316.43 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-3-phenyl-1-benzofuran is sourced from PubChem (CID 91242515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).