2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone

C18H20O3S — CID 54425138

IUPAC2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCOC(OC)(C(=O)c1ccc(SC)cc1)c1ccc(C)cc1
InChIInChI=1S/C18H20O3S/c1-13-5-9-15(10-6-13)18(20-2,21-3)17(19)14-7-11-16(22-4)12-8-14/h5-12H,1-4H3
InChIKeyOUYFFGVNUCNMNT-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.05
Rot. Bonds6

About 2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone

2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone (PubChem CID 54425138) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone
PubChem CID54425138
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCOC(OC)(C(=O)c1ccc(SC)cc1)c1ccc(C)cc1
InChIInChI=1S/C18H20O3S/c1-13-5-9-15(10-6-13)18(20-2,21-3)17(19)14-7-11-16(22-4)12-8-14/h5-12H,1-4H3
InChIKeyOUYFFGVNUCNMNT-UHFFFAOYSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde
CID 59707975
1,2-bis[4-(2-hydroxyethylsulfanyl)phenyl]-2,2-dimethoxyethanone
CID 59816654
[2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
CID 58205278
1-[4-[4-(2,2-dimethoxy-2-phenylacetyl)benzoyl]phenyl]-2,2-dimethoxy-2-phenylethanone
CID 174419072
2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991
[4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium
CID 153448773
1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone
CID 154612738
2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one
CID 19049409
1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen
CID 161053566
[3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite
CID 20695859
2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 159727407

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone (CID 54425138) is 2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone is COC(OC)(C(=O)c1ccc(SC)cc1)c1ccc(C)cc1.
What is the InChIKey of 2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone?
The InChIKey is OUYFFGVNUCNMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-13-5-9-15(10-6-13)18(20-2,21-3)17(19)14-7-11-16(22-4)12-8-14/h5-12H,1-4H3.
What are the key properties of 2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone?
2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone has a molecular weight of 316.42 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 54425138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).