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

C12H16O4S — CID 86045322

IUPAC2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
SMILESCOc1cc(OC)c(C(=O)CSC)c(OC)c1
InChIInChI=1S/C12H16O4S/c1-14-8-5-10(15-2)12(9(13)7-17-4)11(6-8)16-3/h5-6H,7H2,1-4H3
InChIKeyACUCVMFUTVHSPK-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.26
Rot. Bonds6

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

2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone (PubChem CID 86045322) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
PubChem CID86045322
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
SMILESCOc1cc(OC)c(C(=O)CSC)c(OC)c1
InChIInChI=1S/C12H16O4S/c1-14-8-5-10(15-2)12(9(13)7-17-4)11(6-8)16-3/h5-6H,7H2,1-4H3
InChIKeyACUCVMFUTVHSPK-UHFFFAOYSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxy-4,6-dimethylphenyl)-2-methylsulfanylethanone
CID 106679943
2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 93191547
3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 98033306
3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 116915625
2-piperidin-1-yl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 93191529
methyl 5-oxo-5-(2,4,6-trimethoxyphenyl)pentanoate
CID 69082969
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one
CID 119085445
2-oxo-2-(2,4,6-trimethoxyphenyl)acetaldehyde
CID 7578619
bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353
3-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 10955251
2-(2-ethoxyphenoxy)-1-(2,4,6-trimethoxyphenyl)ethanone
CID 2105953

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone?
The IUPAC name of 2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone (CID 86045322) is 2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone?
The canonical SMILES for 2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone is COc1cc(OC)c(C(=O)CSC)c(OC)c1.
What is the InChIKey of 2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone?
The InChIKey is ACUCVMFUTVHSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-14-8-5-10(15-2)12(9(13)7-17-4)11(6-8)16-3/h5-6H,7H2,1-4H3.
What are the key properties of 2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone?
2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone has a molecular weight of 256.32 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone is sourced from PubChem (CID 86045322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).