1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one

C14H20O2S — CID 116830919

IUPAC1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one
SMILESCOc1c(C)c(C)cc(C)c1C(=O)CCSC
InChIInChI=1S/C14H20O2S/c1-9-8-10(2)13(12(15)6-7-17-5)14(16-4)11(9)3/h8H,6-7H2,1-5H3
InChIKeyFIFBVLIWFNQYRL-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.56
Rot. Bonds5

About 1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one

1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one (PubChem CID 116830919) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one
PubChem CID116830919
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one
SMILESCOc1c(C)c(C)cc(C)c1C(=O)CCSC
InChIInChI=1S/C14H20O2S/c1-9-8-10(2)13(12(15)6-7-17-5)14(16-4)11(9)3/h8H,6-7H2,1-5H3
InChIKeyFIFBVLIWFNQYRL-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanone
CID 116915325
1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one
CID 116830914
2-methoxy-3,4,6-trimethylbenzoyl chloride
CID 116924656
(E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid
CID 116919495
lithium [3-(2,6-dimethoxy-3,5-dimethylphenyl)-3-oxopropyl]phosphanide
CID 141022821
2-hydroxy-1-(2-methoxy-3,4,6-trimethylphenyl)-3-(methylamino)propan-1-one
CID 116826840
(1-aminocyclopropyl)-(2-methoxy-3,4,6-trimethylphenyl)methanone
CID 116924371
2-amino-1-(4-bromo-2-methoxy-3,6-dimethylphenyl)ethanone
CID 82625822
1-(4-methoxy-2,6-dimethylphenyl)-3-propan-2-ylsulfanylpropan-1-one
CID 82053009
2-(2-methoxy-3,4,6-trimethylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918593
1-(2-methoxy-4,6-dimethylphenyl)-2-methylsulfanylethanone
CID 106679943
2,6-dimethoxy-3,4-dimethylbenzamide
CID 175082400

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one (CID 116830919) is 1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one is COc1c(C)c(C)cc(C)c1C(=O)CCSC.
What is the InChIKey of 1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one?
The InChIKey is FIFBVLIWFNQYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-9-8-10(2)13(12(15)6-7-17-5)14(16-4)11(9)3/h8H,6-7H2,1-5H3.
What are the key properties of 1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one?
1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one has a molecular weight of 252.38 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 116830919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).