3-methoxy-4-methylsulfanylbenzaldehyde

C9H10O2S — CID 14361746

IUPAC3-methoxy-4-methylsulfanylbenzaldehyde
SMILESCOc1cc(C=O)ccc1SC
InChIInChI=1S/C9H10O2S/c1-11-8-5-7(6-10)3-4-9(8)12-2/h3-6H,1-2H3
InChIKeyATXWTZIXTSLPMJ-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.23
Rot. Bonds3

About 3-methoxy-4-methylsulfanylbenzaldehyde

3-methoxy-4-methylsulfanylbenzaldehyde (PubChem CID 14361746) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 3-methoxy-4-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-methylsulfanylbenzaldehyde
PubChem CID14361746
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name3-methoxy-4-methylsulfanylbenzaldehyde
SMILESCOc1cc(C=O)ccc1SC
InChIInChI=1S/C9H10O2S/c1-11-8-5-7(6-10)3-4-9(8)12-2/h3-6H,1-2H3
InChIKeyATXWTZIXTSLPMJ-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxybenzaldehyde
CID 11569
1-(3-Methoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5346051
6-Methoxy-2-methylthiochromen-4-one
CID 330347
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
2-[(3-Methoxyphenyl)sulfanyl]benzaldehyde
CID 14740128
1-{4-[(Difluoromethyl)sulfanyl]-3-methoxyphenyl}ethan-1-one
CID 47002466
5-(3-Methoxyphenyl)-2-thiophenecarboxaldehyde
CID 3587169
2-Methoxy-4-(methylsulfanyl)benzaldehyde
CID 12433393
4-Methoxy-3-(methylsulfanyl)benzaldehyde
CID 14361743
1-[3-Methoxy-4-(methylsulfanyl)phenyl]ethan-1-one
CID 47002527
3-Methoxy-d3-benzaldehyde
CID 131869257
2-Oxo-2-phenoxathiin-3-yl-acetaldehyde
CID 5272184

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-methylsulfanylbenzaldehyde?
The IUPAC name of 3-methoxy-4-methylsulfanylbenzaldehyde (CID 14361746) is 3-methoxy-4-methylsulfanylbenzaldehyde.
What is the SMILES notation for 3-methoxy-4-methylsulfanylbenzaldehyde?
The canonical SMILES for 3-methoxy-4-methylsulfanylbenzaldehyde is COc1cc(C=O)ccc1SC.
What is the InChIKey of 3-methoxy-4-methylsulfanylbenzaldehyde?
The InChIKey is ATXWTZIXTSLPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-11-8-5-7(6-10)3-4-9(8)12-2/h3-6H,1-2H3.
What are the key properties of 3-methoxy-4-methylsulfanylbenzaldehyde?
3-methoxy-4-methylsulfanylbenzaldehyde has a molecular weight of 182.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-methylsulfanylbenzaldehyde is sourced from PubChem (CID 14361746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).