[2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

C26H27ClO3S — CID 3345275

IUPAC[2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27ClO3S/c27-22-5-7-23(8-6-22)31-16-17-1-3-21(4-2-17)25(29)30-15-24(28)26-12-18-9-19(13-26)11-20(10-18)14-26/h1-8,18-20H,9-16H2
InChIKeyAOSCVDYFUIADHE-UHFFFAOYSA-N
MW455.02 g/mol
LogP6.57
Rot. Bonds7

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

[2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 3345275) has the molecular formula C26H27ClO3S and a molecular weight of 455.02 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID3345275
Molecular FormulaC26H27ClO3S
Molecular Weight455.02 g/mol
Exact Mass454.14
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27ClO3S/c27-22-5-7-23(8-6-22)31-16-17-1-3-21(4-2-17)25(29)30-15-24(28)26-12-18-9-19(13-26)11-20(10-18)14-26/h1-8,18-20H,9-16H2
InChIKeyAOSCVDYFUIADHE-UHFFFAOYSA-N
XLogP6.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.02
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 3345275) is [2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is AOSCVDYFUIADHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClO3S/c27-22-5-7-23(8-6-22)31-16-17-1-3-21(4-2-17)25(29)30-15-24(28)26-12-18-9-19(13-26)11-20(10-18)14-26/h1-8,18-20H,9-16H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
[2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 455.02 g/mol, XLogP of 6.57, 7 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-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 3345275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).