1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one

C13H18O2S — CID 116830914

IUPAC1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one
SMILESCOc1c(C)cc(C(=O)CCSC)cc1C
InChIInChI=1S/C13H18O2S/c1-9-7-11(12(14)5-6-16-4)8-10(2)13(9)15-3/h7-8H,5-6H2,1-4H3
InChIKeyGNILURRMKBGVDR-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.25
Rot. Bonds5

About 1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one

1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one (PubChem CID 116830914) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one
PubChem CID116830914
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one
SMILESCOc1c(C)cc(C(=O)CCSC)cc1C
InChIInChI=1S/C13H18O2S/c1-9-7-11(12(14)5-6-16-4)8-10(2)13(9)15-3/h7-8H,5-6H2,1-4H3
InChIKeyGNILURRMKBGVDR-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one
CID 83057195
2-amino-1-(4-methoxy-3,5-dimethylphenyl)ethanone
CID 82401990
1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one
CID 116830919
2-cyclopropyl-1-(4-methoxy-3,5-dimethylphenyl)ethanone
CID 83057486
4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918457
2-amino-1-(3-chloro-4-methoxy-5-methylphenyl)ethanone
CID 83835408
4-methoxy-3,5-dimethylbenzenecarbothioic S-acid
CID 116918890
3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
CID 116852898
1-(5-methylfuran-3-yl)-3-methylsulfanylpropan-1-one
CID 114821180
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
2-(1-methoxycyclobutyl)-1-(4-methoxy-3,5-dimethylphenyl)ethanone
CID 103556021
2-(4-methoxy-3,5-dimethylphenyl)-2-oxoacetamide
CID 116924503

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one (CID 116830914) is 1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one is COc1c(C)cc(C(=O)CCSC)cc1C.
What is the InChIKey of 1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one?
The InChIKey is GNILURRMKBGVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9-7-11(12(14)5-6-16-4)8-10(2)13(9)15-3/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one?
1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one has a molecular weight of 238.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 116830914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).