1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one

C13H18O3S — CID 15365888

IUPAC1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one
SMILESCCSCCC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H18O3S/c1-4-17-8-7-11(14)10-5-6-12(15-2)13(9-10)16-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyRFLHUHROONBXHP-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.03
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one

1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one (PubChem CID 15365888) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one
PubChem CID15365888
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one
SMILESCCSCCC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H18O3S/c1-4-17-8-7-11(14)10-5-6-12(15-2)13(9-10)16-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyRFLHUHROONBXHP-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
3-(diethylamino)-1-(3,4-dimethoxyphenyl)propan-1-one;hydrochloride
CID 2925638
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropan-1-one
CID 146008962
[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
CID 16740542
1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one
CID 104783510
1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 65134393
methylsulfanylmethyl 3,4-dimethoxybenzoate
CID 70677984
1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione
CID 55204524
3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 91755690
1-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105094334
1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione
CID 159254537

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one (CID 15365888) is 1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one is CCSCCC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one?
The InChIKey is RFLHUHROONBXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-4-17-8-7-11(14)10-5-6-12(15-2)13(9-10)16-3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one?
1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one has a molecular weight of 254.35 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one is sourced from PubChem (CID 15365888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).