[2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate

C21H26O3S — CID 7752751

IUPAC[2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate
SMILESCSCc1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26O3S/c1-25-13-14-2-4-18(5-3-14)20(23)24-12-19(22)21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,15-17H,6-13H2,1H3
InChIKeyHQZZOIROPSPNQZ-UHFFFAOYSA-N
MW358.50 g/mol
LogP4.49
Rot. Bonds6

About [2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate

[2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate (PubChem CID 7752751) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate
PubChem CID7752751
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate
SMILESCSCc1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H26O3S/c1-25-13-14-2-4-18(5-3-14)20(23)24-12-19(22)21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,15-17H,6-13H2,1H3
InChIKeyHQZZOIROPSPNQZ-UHFFFAOYSA-N
XLogP4.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 3345275
[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate
CID 122386765
[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793884
[2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764773
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate
CID 84603123
4-[[2-(1-adamantyl)-2-oxoethoxy]methyl]benzamide
CID 59322099
[2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500731
[2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836687
[2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4651860
[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765096
N-[(1R)-1-(1-adamantyl)ethyl]-4-(methylsulfanylmethyl)benzamide
CID 7929515
[2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 25040903

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate (CID 7752751) is [2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate is CSCc1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate?
The InChIKey is HQZZOIROPSPNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S/c1-25-13-14-2-4-18(5-3-14)20(23)24-12-19(22)21-9-15-6-16(10-21)8-17(7-15)11-21/h2-5,15-17H,6-13H2,1H3.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate?
[2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate has a molecular weight of 358.50 g/mol, XLogP of 4.49, 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] 4-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 7752751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).