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

C23H28O3S — CID 7596412

IUPAC[2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESO=C(CSc1ccc2c(c1)CCC2)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28O3S/c24-21(23-10-15-6-16(11-23)8-17(7-15)12-23)13-26-22(25)14-27-20-5-4-18-2-1-3-19(18)9-20/h4-5,9,15-17H,1-3,6-8,10-14H2
InChIKeyGHIWTAWAKQULCR-UHFFFAOYSA-N
MW384.54 g/mol
LogP4.60
Rot. Bonds6

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

[2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (PubChem CID 7596412) has the molecular formula C23H28O3S and a molecular weight of 384.54 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
PubChem CID7596412
Molecular FormulaC23H28O3S
Molecular Weight384.54 g/mol
Exact Mass384.18
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESO=C(CSc1ccc2c(c1)CCC2)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28O3S/c24-21(23-10-15-6-16(11-23)8-17(7-15)12-23)13-26-22(25)14-27-20-5-4-18-2-1-3-19(18)9-20/h4-5,9,15-17H,1-3,6-8,10-14H2
InChIKeyGHIWTAWAKQULCR-UHFFFAOYSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597363
[2-(4-bromophenyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596393
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9380294
[2-oxo-2-(propylamino)ethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596639
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596582
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597414
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 11909145
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-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695233
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596397

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (CID 7596412) is [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is O=C(CSc1ccc2c(c1)CCC2)OCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The InChIKey is GHIWTAWAKQULCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3S/c24-21(23-10-15-6-16(11-23)8-17(7-15)12-23)13-26-22(25)14-27-20-5-4-18-2-1-3-19(18)9-20/h4-5,9,15-17H,1-3,6-8,10-14H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
[2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate has a molecular weight of 384.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is sourced from PubChem (CID 7596412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).