1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone

C14H20O2S — CID 82054156

IUPAC1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1ccc(OC)c(CC)c1
InChIInChI=1S/C14H20O2S/c1-4-8-17-10-13(15)12-6-7-14(16-3)11(5-2)9-12/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyFETRMTDVMIRBAU-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.58
Rot. Bonds7

About 1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone

1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone (PubChem CID 82054156) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone
PubChem CID82054156
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1ccc(OC)c(CC)c1
InChIInChI=1S/C14H20O2S/c1-4-8-17-10-13(15)12-6-7-14(16-3)11(5-2)9-12/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyFETRMTDVMIRBAU-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.58
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

1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone
CID 43802116
1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572
methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate
CID 95452456
2-ethoxy-5-(2-propylsulfanylacetyl)benzoic acid
CID 82052395
2-[2-(3-ethyl-4-methoxyphenyl)-2-oxoethoxy]acetic acid
CID 71264426
1-(2-methoxy-4,5-dimethylphenyl)-2-propylsulfanylethanone
CID 82053856
1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 66128941
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
1-(3-ethyl-4-methoxyphenyl)-2-piperazin-1-ylethanone
CID 95468407
1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone
CID 43802078
(3-ethyl-4-methoxyphenyl)-piperidin-1-ylmethanone
CID 110761899
1-[4-(dimethylamino)-3-methylphenyl]-2-propylsulfanylethanone
CID 82054341

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone?
The IUPAC name of 1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone (CID 82054156) is 1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone is CCCSCC(=O)c1ccc(OC)c(CC)c1.
What is the InChIKey of 1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone?
The InChIKey is FETRMTDVMIRBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-4-8-17-10-13(15)12-6-7-14(16-3)11(5-2)9-12/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of 1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone?
1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone has a molecular weight of 252.38 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-methoxyphenyl)-2-propylsulfanylethanone is sourced from PubChem (CID 82054156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).