2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate

C19H27BrO3S — CID 59581037

IUPAC2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1cc(Br)c2c(c1)CCO2
InChIInChI=1S/C19H27BrO3S/c1-3-5-6-14(4-2)13-23-18(21)8-10-24-16-11-15-7-9-22-19(15)17(20)12-16/h11-12,14H,3-10,13H2,1-2H3
InChIKeyHCWBIYZACNICAN-UHFFFAOYSA-N
MW415.39 g/mol
LogP5.63
Rot. Bonds10

About 2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate

2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate (PubChem CID 59581037) has the molecular formula C19H27BrO3S and a molecular weight of 415.39 g/mol. Its IUPAC name is 2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate
PubChem CID59581037
Molecular FormulaC19H27BrO3S
Molecular Weight415.39 g/mol
Exact Mass414.09
IUPAC Name2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1cc(Br)c2c(c1)CCO2
InChIInChI=1S/C19H27BrO3S/c1-3-5-6-14(4-2)13-23-18(21)8-10-24-16-11-15-7-9-22-19(15)17(20)12-16/h11-12,14H,3-10,13H2,1-2H3
InChIKeyHCWBIYZACNICAN-UHFFFAOYSA-N
XLogP5.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.39
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
CID 168898247
2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate
CID 59581008
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
CID 130345015
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate
CID 86613823
2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate
CID 138618914
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
bis(2-ethylhexyl) nonanedioate
CID 7642

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate (CID 59581037) is 2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate is CCCCC(CC)COC(=O)CCSc1cc(Br)c2c(c1)CCO2.
What is the InChIKey of 2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate?
The InChIKey is HCWBIYZACNICAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrO3S/c1-3-5-6-14(4-2)13-23-18(21)8-10-24-16-11-15-7-9-22-19(15)17(20)12-16/h11-12,14H,3-10,13H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate?
2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate has a molecular weight of 415.39 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate is sourced from PubChem (CID 59581037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).