2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate

C19H25BrO3S — CID 59581194

IUPAC2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1cc2ccoc2cc1Br
InChIInChI=1S/C19H25BrO3S/c1-3-5-6-14(4-2)13-23-19(21)8-10-24-18-11-15-7-9-22-17(15)12-16(18)20/h7,9,11-12,14H,3-6,8,10,13H2,1-2H3
InChIKeyLNXHOUVETJCHMN-UHFFFAOYSA-N
MW413.38 g/mol
LogP6.44
Rot. Bonds10

About 2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate

2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate (PubChem CID 59581194) has the molecular formula C19H25BrO3S and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
PubChem CID59581194
Molecular FormulaC19H25BrO3S
Molecular Weight413.38 g/mol
Exact Mass412.07
IUPAC Name2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1cc2ccoc2cc1Br
InChIInChI=1S/C19H25BrO3S/c1-3-5-6-14(4-2)13-23-19(21)8-10-24-18-11-15-7-9-22-17(15)12-16(18)20/h7,9,11-12,14H,3-6,8,10,13H2,1-2H3
InChIKeyLNXHOUVETJCHMN-UHFFFAOYSA-N
XLogP6.44
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.38
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate (CID 59581194) is 2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate is CCCCC(CC)COC(=O)CCSc1cc2ccoc2cc1Br.
What is the InChIKey of 2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate?
The InChIKey is LNXHOUVETJCHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrO3S/c1-3-5-6-14(4-2)13-23-19(21)8-10-24-18-11-15-7-9-22-17(15)12-16(18)20/h7,9,11-12,14H,3-6,8,10,13H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate?
2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate has a molecular weight of 413.38 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate is sourced from PubChem (CID 59581194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).