5-(4-bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran

C16H13BrOS — CID 90724850

IUPAC5-(4-bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran
SMILESCSc1c(C)oc2ccc(-c3ccc(Br)cc3)cc12
InChIInChI=1S/C16H13BrOS/c1-10-16(19-2)14-9-12(5-8-15(14)18-10)11-3-6-13(17)7-4-11/h3-9H,1-2H3
InChIKeyLWECUVFHYOERNJ-UHFFFAOYSA-N
MW333.25 g/mol
LogP5.89
Rot. Bonds2

About 5-(4-bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran

5-(4-bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran (PubChem CID 90724850) has the molecular formula C16H13BrOS and a molecular weight of 333.25 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran
PubChem CID90724850
Molecular FormulaC16H13BrOS
Molecular Weight333.25 g/mol
Exact Mass331.99
IUPAC Name5-(4-bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran
SMILESCSc1c(C)oc2ccc(-c3ccc(Br)cc3)cc12
InChIInChI=1S/C16H13BrOS/c1-10-16(19-2)14-9-12(5-8-15(14)18-10)11-3-6-13(17)7-4-11/h3-9H,1-2H3
InChIKeyLWECUVFHYOERNJ-UHFFFAOYSA-N
XLogP5.89
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.25
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran?
The IUPAC name of 5-(4-bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran (CID 90724850) is 5-(4-bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran.
What is the SMILES notation for 5-(4-bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran?
The canonical SMILES for 5-(4-bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran is CSc1c(C)oc2ccc(-c3ccc(Br)cc3)cc12.
What is the InChIKey of 5-(4-bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran?
The InChIKey is LWECUVFHYOERNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrOS/c1-10-16(19-2)14-9-12(5-8-15(14)18-10)11-3-6-13(17)7-4-11/h3-9H,1-2H3.
What are the key properties of 5-(4-bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran?
5-(4-bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran has a molecular weight of 333.25 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-methyl-3-methylsulfanyl-1-benzofuran is sourced from PubChem (CID 90724850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).