1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone

C14H20O2S — CID 82053856

IUPAC1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1cc(C)c(C)cc1OC
InChIInChI=1S/C14H20O2S/c1-5-6-17-9-13(15)12-7-10(2)11(3)8-14(12)16-4/h7-8H,5-6,9H2,1-4H3
InChIKeyGCNOLTGXDIQQPI-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.64
Rot. Bonds6

About 1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone

1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone (PubChem CID 82053856) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone
PubChem CID82053856
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1cc(C)c(C)cc1OC
InChIInChI=1S/C14H20O2S/c1-5-6-17-9-13(15)12-7-10(2)11(3)8-14(12)16-4/h7-8H,5-6,9H2,1-4H3
InChIKeyGCNOLTGXDIQQPI-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 43802074
1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone
CID 82053582
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone
CID 82054156
1-(2-fluoro-4-methoxyphenyl)-2-propylsulfanylethanone
CID 103395254
1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone
CID 43802116
3-methoxy-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 82053835
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone
CID 82052126
4-methyl-3-(2-propylsulfanylacetyl)benzoic acid
CID 82052231
4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one
CID 94258854
1-(2,5-dimethyl-4-propoxyphenyl)-2-ethylsulfanylethanone
CID 82053584

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone?
The IUPAC name of 1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone (CID 82053856) is 1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone is CCCSCC(=O)c1cc(C)c(C)cc1OC.
What is the InChIKey of 1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone?
The InChIKey is GCNOLTGXDIQQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-5-6-17-9-13(15)12-7-10(2)11(3)8-14(12)16-4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone?
1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone has a molecular weight of 252.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone is sourced from PubChem (CID 82053856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).