1-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylethanone

C19H24O2S — CID 22136400

IUPAC1-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24O2S/c1-21-16-2-4-17(5-3-16)22-12-18(20)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3
InChIKeyAFSDCRZCISSIEZ-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.57
Rot. Bonds5

About 1-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylethanone

1-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylethanone (PubChem CID 22136400) has the molecular formula C19H24O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylethanone
PubChem CID22136400
Molecular FormulaC19H24O2S
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name1-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24O2S/c1-21-16-2-4-17(5-3-16)22-12-18(20)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3
InChIKeyAFSDCRZCISSIEZ-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.57
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-(4-methoxyphenyl)sulfanylethanone?
The IUPAC name of 1-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylethanone (CID 22136400) is 1-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylethanone is COc1ccc(SCC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylethanone?
The InChIKey is AFSDCRZCISSIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2S/c1-21-16-2-4-17(5-3-16)22-12-18(20)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylethanone?
1-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylethanone has a molecular weight of 316.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 22136400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).