1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one

C11H14O3S — CID 58139295

IUPAC1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one
SMILESCOc1ccc(OC)c(CC(=O)CS)c1
InChIInChI=1S/C11H14O3S/c1-13-10-3-4-11(14-2)8(6-10)5-9(12)7-15/h3-4,6,15H,5,7H2,1-2H3
InChIKeySOEHOUXOHSQWHQ-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.75
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one

1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one (PubChem CID 58139295) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one
PubChem CID58139295
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one
SMILESCOc1ccc(OC)c(CC(=O)CS)c1
InChIInChI=1S/C11H14O3S/c1-13-10-3-4-11(14-2)8(6-10)5-9(12)7-15/h3-4,6,15H,5,7H2,1-2H3
InChIKeySOEHOUXOHSQWHQ-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethoxyphenyl)-N-methoxyacetamide
CID 78829398
2-(2,5-dimethoxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethanone
CID 71370456
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-sulfanylpropanamide
CID 115167920
3-(2,5-dimethoxyphenyl)propanoyl chloride
CID 121219721
N-[(2,5-dimethoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194742
[2-(2,5-dimethoxyphenyl)acetyl] butanoate
CID 91288887
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
2-(2,5-dimethoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 78820291
1-(2-methoxy-5-methylphenyl)-3-(4-methoxyphenyl)propan-2-one
CID 62159649
2-(2,5-dimethoxyphenyl)ethyl carbamate
CID 175601601
1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione
CID 69125375

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one (CID 58139295) is 1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one is COc1ccc(OC)c(CC(=O)CS)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one?
The InChIKey is SOEHOUXOHSQWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-13-10-3-4-11(14-2)8(6-10)5-9(12)7-15/h3-4,6,15H,5,7H2,1-2H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one?
1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one has a molecular weight of 226.30 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one is sourced from PubChem (CID 58139295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).