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

C19H25BrO3S — CID 59581145

IUPAC2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1cc2occc2cc1Br
InChIInChI=1S/C19H25BrO3S/c1-3-5-6-14(4-2)13-23-19(21)8-10-24-18-12-17-15(7-9-22-17)11-16(18)20/h7,9,11-12,14H,3-6,8,10,13H2,1-2H3
InChIKeyNRBCDEGYZZMEQP-UHFFFAOYSA-N
MW413.38 g/mol
LogP6.44
Rot. Bonds10

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

2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate (PubChem CID 59581145) has the molecular formula C19H25BrO3S and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate
PubChem CID59581145
Molecular FormulaC19H25BrO3S
Molecular Weight413.38 g/mol
Exact Mass412.07
IUPAC Name2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1cc2occc2cc1Br
InChIInChI=1S/C19H25BrO3S/c1-3-5-6-14(4-2)13-23-19(21)8-10-24-18-12-17-15(7-9-22-17)11-16(18)20/h7,9,11-12,14H,3-6,8,10,13H2,1-2H3
InChIKeyNRBCDEGYZZMEQP-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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate (CID 59581145) is 2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate is CCCCC(CC)COC(=O)CCSc1cc2occc2cc1Br.
What is the InChIKey of 2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate?
The InChIKey is NRBCDEGYZZMEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrO3S/c1-3-5-6-14(4-2)13-23-19(21)8-10-24-18-12-17-15(7-9-22-17)11-16(18)20/h7,9,11-12,14H,3-6,8,10,13H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate?
2-ethylhexyl 3-[(5-bromo-1-benzofuran-6-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-[(5-bromo-1-benzofuran-6-yl)sulfanyl]propanoate is sourced from PubChem (CID 59581145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).