3-benzylsulfanyl-4-methoxybenzaldehyde

C15H14O2S — CID 146393669

IUPAC3-benzylsulfanyl-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1SCc1ccccc1
InChIInChI=1S/C15H14O2S/c1-17-14-8-7-13(10-16)9-15(14)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyUSOCEADJFRGPRH-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.80
Rot. Bonds5

About 3-benzylsulfanyl-4-methoxybenzaldehyde

3-benzylsulfanyl-4-methoxybenzaldehyde (PubChem CID 146393669) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-benzylsulfanyl-4-methoxybenzaldehyde
PubChem CID146393669
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name3-benzylsulfanyl-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1SCc1ccccc1
InChIInChI=1S/C15H14O2S/c1-17-14-8-7-13(10-16)9-15(14)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyUSOCEADJFRGPRH-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-benzylsulfanyl-4-methoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
4-benzylperoxy-3-methoxybenzaldehyde
CID 126613899
2-benzylsulfanyl-3-methoxybenzaldehyde
CID 19384357
1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene
CID 13290193
3-benzylsulfanyl-2-methoxybenzaldehyde
CID 177043048
4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde
CID 164573707
4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde
CID 60884383
N-(5-formyl-2-methoxyphenyl)-2-phenylacetamide
CID 82156108
3-[(2,5-dimethylphenyl)sulfanylmethyl]-4-methoxybenzaldehyde
CID 60778710
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-methoxy-3-[(2-methoxyphenyl)methoxy]benzaldehyde
CID 60666587
4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde
CID 103706200

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-methoxybenzaldehyde?
The IUPAC name of 3-benzylsulfanyl-4-methoxybenzaldehyde (CID 146393669) is 3-benzylsulfanyl-4-methoxybenzaldehyde.
What is the SMILES notation for 3-benzylsulfanyl-4-methoxybenzaldehyde?
The canonical SMILES for 3-benzylsulfanyl-4-methoxybenzaldehyde is COc1ccc(C=O)cc1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-4-methoxybenzaldehyde?
The InChIKey is USOCEADJFRGPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-17-14-8-7-13(10-16)9-15(14)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-methoxybenzaldehyde?
3-benzylsulfanyl-4-methoxybenzaldehyde has a molecular weight of 258.34 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-methoxybenzaldehyde is sourced from PubChem (CID 146393669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).