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

C19H25BrO3S — CID 59580990

IUPAC2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1cc(Br)c2occc2c1
InChIInChI=1S/C19H25BrO3S/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/h7,9,11-12,14H,3-6,8,10,13H2,1-2H3
InChIKeySKMLTEPASWWFTG-UHFFFAOYSA-N
MW413.38 g/mol
LogP6.44
Rot. Bonds10

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

2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate (PubChem CID 59580990) has the molecular formula C19H25BrO3S and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
PubChem CID59580990
Molecular FormulaC19H25BrO3S
Molecular Weight413.38 g/mol
Exact Mass412.07
IUPAC Name2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1cc(Br)c2occc2c1
InChIInChI=1S/C19H25BrO3S/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/h7,9,11-12,14H,3-6,8,10,13H2,1-2H3
InChIKeySKMLTEPASWWFTG-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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Related Compounds

2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59581037
3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid
CID 91597953
2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate
CID 59581008
2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
CID 130345015
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate
CID 91701571
4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate
CID 161488423
2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
CID 157250152
5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706056

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate (CID 59580990) is 2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate is CCCCC(CC)COC(=O)CCSc1cc(Br)c2occc2c1.
What is the InChIKey of 2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate?
The InChIKey is SKMLTEPASWWFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrO3S/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/h7,9,11-12,14H,3-6,8,10,13H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate?
2-ethylhexyl 3-[(7-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-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate is sourced from PubChem (CID 59580990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).