3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal

C12H16O3S — CID 117353644

IUPAC3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal
SMILESCOc1ccc(CCC=O)c(SC)c1OC
InChIInChI=1S/C12H16O3S/c1-14-10-7-6-9(5-4-8-13)12(16-3)11(10)15-2/h6-8H,4-5H2,1-3H3
InChIKeyVJVKUNXSKHYGSO-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.56
Rot. Bonds6

About 3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal

3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal (PubChem CID 117353644) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal.

Molecular Properties

Compound Name3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal
PubChem CID117353644
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal
SMILESCOc1ccc(CCC=O)c(SC)c1OC
InChIInChI=1S/C12H16O3S/c1-14-10-7-6-9(5-4-8-13)12(16-3)11(10)15-2/h6-8H,4-5H2,1-3H3
InChIKeyVJVKUNXSKHYGSO-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxy-2-methylphenyl)propanal
CID 117297630
3-(3-fluoro-2-hydroxy-4-methoxyphenyl)propanal
CID 117287722
3-(2,3-dimethoxy-6-methylphenyl)propanal
CID 117297640
3-(6-bromo-2,3-dimethoxyphenyl)propanal
CID 117434965
O-[(2,4-dimethoxy-3-methylsulfanylphenyl)methyl]hydroxylamine
CID 117330895
4-[(3,4-dimethoxy-2-methylsulfanylphenyl)methyl]piperidine
CID 117451931
1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene
CID 15692127
3-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propanal
CID 117311204
5-(4-methoxy-2,3-dimethylphenyl)pentanal
CID 98014243
(E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine
CID 117351511
3-(5-fluoro-2-methoxy-3-methylphenyl)propanal
CID 117286131
2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117393851

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal?
The IUPAC name of 3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal (CID 117353644) is 3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal.
What is the SMILES notation for 3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal?
The canonical SMILES for 3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal is COc1ccc(CCC=O)c(SC)c1OC.
What is the InChIKey of 3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal?
The InChIKey is VJVKUNXSKHYGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-14-10-7-6-9(5-4-8-13)12(16-3)11(10)15-2/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal?
3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal has a molecular weight of 240.32 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal is sourced from PubChem (CID 117353644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).