2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate

C22H33BrO2S — CID 59581008

IUPAC2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1cc2c(cc1Br)CCC2(C)C
InChIInChI=1S/C22H33BrO2S/c1-5-7-8-16(6-2)15-25-21(24)10-12-26-20-14-18-17(13-19(20)23)9-11-22(18,3)4/h13-14,16H,5-12,15H2,1-4H3
InChIKeyZSZGQDBREUPQJT-UHFFFAOYSA-N
MW441.48 g/mol
LogP6.91
Rot. Bonds10

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

2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate (PubChem CID 59581008) has the molecular formula C22H33BrO2S and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate
PubChem CID59581008
Molecular FormulaC22H33BrO2S
Molecular Weight441.48 g/mol
Exact Mass440.14
IUPAC Name2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1cc2c(cc1Br)CCC2(C)C
InChIInChI=1S/C22H33BrO2S/c1-5-7-8-16(6-2)15-25-21(24)10-12-26-20-14-18-17(13-19(20)23)9-11-22(18,3)4/h13-14,16H,5-12,15H2,1-4H3
InChIKeyZSZGQDBREUPQJT-UHFFFAOYSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59581037
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
4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate
CID 161488423
2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
CID 168898247
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate
CID 58047494
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate
CID 67015876
4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate
CID 91701571
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate (CID 59581008) is 2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate is CCCCC(CC)COC(=O)CCSc1cc2c(cc1Br)CCC2(C)C.
What is the InChIKey of 2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate?
The InChIKey is ZSZGQDBREUPQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrO2S/c1-5-7-8-16(6-2)15-25-21(24)10-12-26-20-14-18-17(13-19(20)23)9-11-22(18,3)4/h13-14,16H,5-12,15H2,1-4H3.
What are the key properties of 2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate?
2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate has a molecular weight of 441.48 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate is sourced from PubChem (CID 59581008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).