1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride

C21H24ClNOS — CID 18462542

IUPAC1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride
SMILESCl.O=C(CSc1cccc2cccnc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23NOS.ClH/c23-19(21-10-14-7-15(11-21)9-16(8-14)12-21)13-24-18-5-1-3-17-4-2-6-22-20(17)18;/h1-6,14-16H,7-13H2;1H
InChIKeyATHMBXAJICXLAN-UHFFFAOYSA-N
MW373.95 g/mol
LogP5.53
Rot. Bonds4

About 1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride

1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride (PubChem CID 18462542) has the molecular formula C21H24ClNOS and a molecular weight of 373.95 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride
PubChem CID18462542
Molecular FormulaC21H24ClNOS
Molecular Weight373.95 g/mol
Exact Mass373.13
IUPAC Name1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride
SMILESCl.O=C(CSc1cccc2cccnc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23NOS.ClH/c23-19(21-10-14-7-15(11-21)9-16(8-14)12-21)13-24-18-5-1-3-17-4-2-6-22-20(17)18;/h1-6,14-16H,7-13H2;1H
InChIKeyATHMBXAJICXLAN-UHFFFAOYSA-N
XLogP5.53
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.95
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride?
The IUPAC name of 1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride (CID 18462542) is 1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride.
What is the SMILES notation for 1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride?
The canonical SMILES for 1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride is Cl.O=C(CSc1cccc2cccnc12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride?
The InChIKey is ATHMBXAJICXLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NOS.ClH/c23-19(21-10-14-7-15(11-21)9-16(8-14)12-21)13-24-18-5-1-3-17-4-2-6-22-20(17)18;/h1-6,14-16H,7-13H2;1H.
What are the key properties of 1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride?
1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride has a molecular weight of 373.95 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-quinolin-8-ylsulfanylethanone;hydrochloride is sourced from PubChem (CID 18462542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).