1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone

C13H18O3S — CID 65134393

IUPAC1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
SMILESCOc1ccc(C(=O)CSC(C)C)cc1OC
InChIInChI=1S/C13H18O3S/c1-9(2)17-8-11(14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9H,8H2,1-4H3
InChIKeyFXEXABPHXHXHBJ-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.03
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone

1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone (PubChem CID 65134393) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
PubChem CID65134393
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
SMILESCOc1ccc(C(=O)CSC(C)C)cc1OC
InChIInChI=1S/C13H18O3S/c1-9(2)17-8-11(14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9H,8H2,1-4H3
InChIKeyFXEXABPHXHXHBJ-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

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Related Compounds

2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid
CID 82052368
2-butan-2-ylsulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220186
[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
CID 16740542
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one
CID 15365888
1-[4-methoxy-3-(2-methylpropoxy)phenyl]propan-1-one
CID 91657177
1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
CID 94686678
1-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105094334
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989
1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43220189
3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one
CID 112629850

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone (CID 65134393) is 1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone is COc1ccc(C(=O)CSC(C)C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone?
The InChIKey is FXEXABPHXHXHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-9(2)17-8-11(14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9H,8H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone?
1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone has a molecular weight of 254.35 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone is sourced from PubChem (CID 65134393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).