2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone

C17H18O4S — CID 93191547

IUPAC2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
SMILESCOc1cc(OC)c(C(=O)CSc2ccccc2)c(OC)c1
InChIInChI=1S/C17H18O4S/c1-19-12-9-15(20-2)17(16(10-12)21-3)14(18)11-22-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyMMZNVZPYSGLUQO-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.69
Rot. Bonds7

About 2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone

2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone (PubChem CID 93191547) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
PubChem CID93191547
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
SMILESCOc1cc(OC)c(C(=O)CSc2ccccc2)c(OC)c1
InChIInChI=1S/C17H18O4S/c1-19-12-9-15(20-2)17(16(10-12)21-3)14(18)11-22-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyMMZNVZPYSGLUQO-UHFFFAOYSA-N
XLogP3.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 86045322
1-(2,6-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylethanone
CID 116810019
2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
CID 82052354
1-(2-fluoro-3-methoxyphenyl)-2-phenylsulfanylethanone
CID 82808492
1-(2-methoxy-4,6-dimethylphenyl)-2-(4-methylphenyl)sulfanylethanone
CID 106679998
2-(2-ethoxyphenoxy)-1-(2,4,6-trimethoxyphenyl)ethanone
CID 2105953
3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 98033306
1-(3-chloro-4-methoxyphenyl)-2-naphthalen-2-ylsulfanylethanone
CID 7489262
phenylphosphanyl-(2,4,6-trimethoxyphenyl)methanone
CID 70015637
methyl 2,4-dimethoxy-6-phenacylbenzoate
CID 10358262
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
[4-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]phenyl] phenyl hydrogen phosphate
CID 21410784

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone?
The IUPAC name of 2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone (CID 93191547) is 2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone.
What is the SMILES notation for 2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone?
The canonical SMILES for 2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone is COc1cc(OC)c(C(=O)CSc2ccccc2)c(OC)c1.
What is the InChIKey of 2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone?
The InChIKey is MMZNVZPYSGLUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-19-12-9-15(20-2)17(16(10-12)21-3)14(18)11-22-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3.
What are the key properties of 2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone?
2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone has a molecular weight of 318.39 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone is sourced from PubChem (CID 93191547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).