2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone

C20H26O3S — CID 8513275

IUPAC2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSC23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C20H26O3S/c1-22-16-3-4-17(19(8-16)23-2)18(21)12-24-20-9-13-5-14(10-20)7-15(6-13)11-20/h3-4,8,13-15H,5-7,9-12H2,1-2H3
InChIKeyOPXGJMKEBUBDIR-UHFFFAOYSA-N
MW346.49 g/mol
LogP4.59
Rot. Bonds6

About 2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone

2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone (PubChem CID 8513275) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is 2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone
PubChem CID8513275
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Name2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSC23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C20H26O3S/c1-22-16-3-4-17(19(8-16)23-2)18(21)12-24-20-9-13-5-14(10-20)7-15(6-13)11-20/h3-4,8,13-15H,5-7,9-12H2,1-2H3
InChIKeyOPXGJMKEBUBDIR-UHFFFAOYSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-adamantylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 8512864
2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 60645739
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98286599
N-(1-adamantylcarbamothioyl)-2,4-dimethoxybenzamide
CID 17314085
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
2-(1-adamantylsulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 8512834
2-(1-aminocyclopentyl)-1-(2,4-dimethoxyphenyl)ethanone
CID 116578600
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 2647989
N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 171979000
1-(2,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93191408
2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
CID 94805198
4-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 56984225

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone (CID 8513275) is 2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CSC23CC4CC(CC(C4)C2)C3)c(OC)c1.
What is the InChIKey of 2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone?
The InChIKey is OPXGJMKEBUBDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S/c1-22-16-3-4-17(19(8-16)23-2)18(21)12-24-20-9-13-5-14(10-20)7-15(6-13)11-20/h3-4,8,13-15H,5-7,9-12H2,1-2H3.
What are the key properties of 2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone?
2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone has a molecular weight of 346.49 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 8513275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).