[2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

C19H17BrO3S — CID 7596393

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESO=C(CSc1ccc2c(c1)CCC2)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrO3S/c20-16-7-4-14(5-8-16)18(21)11-23-19(22)12-24-17-9-6-13-2-1-3-15(13)10-17/h4-10H,1-3,11-12H2
InChIKeyDXEGTHBWQVNHBB-UHFFFAOYSA-N
MW405.31 g/mol
LogP4.46
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

[2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (PubChem CID 7596393) has the molecular formula C19H17BrO3S and a molecular weight of 405.31 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
PubChem CID7596393
Molecular FormulaC19H17BrO3S
Molecular Weight405.31 g/mol
Exact Mass404.01
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESO=C(CSc1ccc2c(c1)CCC2)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrO3S/c20-16-7-4-14(5-8-16)18(21)11-23-19(22)12-24-17-9-6-13-2-1-3-15(13)10-17/h4-10H,1-3,11-12H2
InChIKeyDXEGTHBWQVNHBB-UHFFFAOYSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 7825755
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(4-fluorophenyl)ethanone
CID 43232259
[2-oxo-2-(propylamino)ethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596639
[2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596412
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9380294
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2343386
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7128917
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9319270
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30401043
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596582
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597363
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597414

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (CID 7596393) is [2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is O=C(CSc1ccc2c(c1)CCC2)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The InChIKey is DXEGTHBWQVNHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO3S/c20-16-7-4-14(5-8-16)18(21)11-23-19(22)12-24-17-9-6-13-2-1-3-15(13)10-17/h4-10H,1-3,11-12H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate has a molecular weight of 405.31 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is sourced from PubChem (CID 7596393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).