5-bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran

C16H13BrOS — CID 123651141

IUPAC5-bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran
SMILESCc1ccc(Sc2c(C)oc3ccc(Br)cc23)cc1
InChIInChI=1S/C16H13BrOS/c1-10-3-6-13(7-4-10)19-16-11(2)18-15-8-5-12(17)9-14(15)16/h3-9H,1-2H3
InChIKeyHYUBBRIMDBQKNF-UHFFFAOYSA-N
MW333.25 g/mol
LogP5.96
Rot. Bonds2

About 5-bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran

5-bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran (PubChem CID 123651141) has the molecular formula C16H13BrOS and a molecular weight of 333.25 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran
PubChem CID123651141
Molecular FormulaC16H13BrOS
Molecular Weight333.25 g/mol
Exact Mass331.99
IUPAC Name5-bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran
SMILESCc1ccc(Sc2c(C)oc3ccc(Br)cc23)cc1
InChIInChI=1S/C16H13BrOS/c1-10-3-6-13(7-4-10)19-16-11(2)18-15-8-5-12(17)9-14(15)16/h3-9H,1-2H3
InChIKeyHYUBBRIMDBQKNF-UHFFFAOYSA-N
XLogP5.96
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 ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran?
The IUPAC name of 5-bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran (CID 123651141) is 5-bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran.
What is the SMILES notation for 5-bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran?
The canonical SMILES for 5-bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran is Cc1ccc(Sc2c(C)oc3ccc(Br)cc23)cc1.
What is the InChIKey of 5-bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran?
The InChIKey is HYUBBRIMDBQKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrOS/c1-10-3-6-13(7-4-10)19-16-11(2)18-15-8-5-12(17)9-14(15)16/h3-9H,1-2H3.
What are the key properties of 5-bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran?
5-bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran has a molecular weight of 333.25 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-(4-methylphenyl)sulfanyl-1-benzofuran is sourced from PubChem (CID 123651141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).