3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde

C13H16O4S — CID 116872423

IUPAC3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde
SMILESCOc1cc(C2(C=O)COC2)c(OC)cc1SC
InChIInChI=1S/C13H16O4S/c1-15-10-5-12(18-3)11(16-2)4-9(10)13(6-14)7-17-8-13/h4-6H,7-8H2,1-3H3
InChIKeyJYEIFCGOSKWMKK-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.89
Rot. Bonds5

About 3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde

3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde (PubChem CID 116872423) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde.

Molecular Properties

Compound Name3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde
PubChem CID116872423
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde
SMILESCOc1cc(C2(C=O)COC2)c(OC)cc1SC
InChIInChI=1S/C13H16O4S/c1-15-10-5-12(18-3)11(16-2)4-9(10)13(6-14)7-17-8-13/h4-6H,7-8H2,1-3H3
InChIKeyJYEIFCGOSKWMKK-UHFFFAOYSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde
CID 116872346
1-(2-methoxy-5-methylsulfanylphenyl)cyclopropane-1-carbaldehyde
CID 105479608
[1-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclohexyl]methanamine
CID 117476236
3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde
CID 116872325
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetaldehyde
CID 115223153
5-methoxy-6-methylsulfanyl-1,3-benzodioxole
CID 123594562
3-(2-methyl-5-propan-2-ylphenyl)oxetane-3-carbaldehyde
CID 116872373
3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde
CID 116872429
3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde
CID 116872410
2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117394352
1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone
CID 116873741

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde?
The IUPAC name of 3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde (CID 116872423) is 3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde.
What is the SMILES notation for 3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde?
The canonical SMILES for 3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde is COc1cc(C2(C=O)COC2)c(OC)cc1SC.
What is the InChIKey of 3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde?
The InChIKey is JYEIFCGOSKWMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-15-10-5-12(18-3)11(16-2)4-9(10)13(6-14)7-17-8-13/h4-6H,7-8H2,1-3H3.
What are the key properties of 3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde?
3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde has a molecular weight of 268.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde is sourced from PubChem (CID 116872423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).