butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate

C15H17BrO3S — CID 90818892

IUPACbutyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
SMILESCCCCOC(=O)Cc1oc2ccc(Br)cc2c1SC
InChIInChI=1S/C15H17BrO3S/c1-3-4-7-18-14(17)9-13-15(20-2)11-8-10(16)5-6-12(11)19-13/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyANBXLZKLOZIGTQ-UHFFFAOYSA-N
MW357.27 g/mol
LogP4.80
Rot. Bonds6

About butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate

butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate (PubChem CID 90818892) has the molecular formula C15H17BrO3S and a molecular weight of 357.27 g/mol. Its IUPAC name is butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
PubChem CID90818892
Molecular FormulaC15H17BrO3S
Molecular Weight357.27 g/mol
Exact Mass356.01
IUPAC Namebutyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
SMILESCCCCOC(=O)Cc1oc2ccc(Br)cc2c1SC
InChIInChI=1S/C15H17BrO3S/c1-3-4-7-18-14(17)9-13-15(20-2)11-8-10(16)5-6-12(11)19-13/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyANBXLZKLOZIGTQ-UHFFFAOYSA-N
XLogP4.80
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(5-iodo-3-methylsulfanyl-1-benzofuran-2-yl)acetate
CID 90968405
butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 78915211
ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate
CID 90755134
butyl 2-(2-amino-5-bromophenyl)sulfanylacetate
CID 79533584
1-(5-bromo-3-methyl-1-benzofuran-2-yl)propan-2-one
CID 82264330
2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
CID 91064365
butyl 2-(2-amino-4-bromophenoxy)acetate
CID 65429791
propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate
CID 139076122
butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855275
1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chlorobutan-2-one
CID 82264336
1-(5-bromo-3-methyl-1-benzofuran-2-yl)-3-chloropropan-2-one
CID 82264333
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915

Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The IUPAC name of butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate (CID 90818892) is butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate.
What is the SMILES notation for butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The canonical SMILES for butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate is CCCCOC(=O)Cc1oc2ccc(Br)cc2c1SC.
What is the InChIKey of butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
The InChIKey is ANBXLZKLOZIGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO3S/c1-3-4-7-18-14(17)9-13-15(20-2)11-8-10(16)5-6-12(11)19-13/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate?
butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate has a molecular weight of 357.27 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetate is sourced from PubChem (CID 90818892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).