3-benzylsulfanyl-2-methoxybenzaldehyde

C15H14O2S — CID 177043048

IUPAC3-benzylsulfanyl-2-methoxybenzaldehyde
SMILESCOc1c(C=O)cccc1SCc1ccccc1
InChIInChI=1S/C15H14O2S/c1-17-15-13(10-16)8-5-9-14(15)18-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeySEDJHCFEXJGGIO-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.80
Rot. Bonds5

About 3-benzylsulfanyl-2-methoxybenzaldehyde

3-benzylsulfanyl-2-methoxybenzaldehyde (PubChem CID 177043048) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-methoxybenzaldehyde.

Molecular Properties

Compound Name3-benzylsulfanyl-2-methoxybenzaldehyde
PubChem CID177043048
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name3-benzylsulfanyl-2-methoxybenzaldehyde
SMILESCOc1c(C=O)cccc1SCc1ccccc1
InChIInChI=1S/C15H14O2S/c1-17-15-13(10-16)8-5-9-14(15)18-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeySEDJHCFEXJGGIO-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'}

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Related Compounds

2-benzylsulfanyl-3-methoxybenzaldehyde
CID 19384357
1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene
CID 141139496
3-benzylsulfanyl-4-methoxybenzaldehyde
CID 146393669
acetaldehyde;1-benzylsulfanyl-2-methylbenzene
CID 142946085
2-methoxy-3-naphthalen-1-ylbenzaldehyde
CID 10879893
2-benzylsulfanyl-4-bromobenzaldehyde
CID 63802850
potassium;3-methoxy-2-phenylmethoxybenzaldehyde;hydroxide
CID 160863194
2-methoxy-3-tritylbenzaldehyde
CID 87578069
2-benzylsulfanylnaphthalene-1-carbaldehyde
CID 19007635
2-benzylsulfanylpyridine-3-carbaldehyde
CID 4531915
3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid
CID 70617030
1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
CID 5199420

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-methoxybenzaldehyde?
The IUPAC name of 3-benzylsulfanyl-2-methoxybenzaldehyde (CID 177043048) is 3-benzylsulfanyl-2-methoxybenzaldehyde.
What is the SMILES notation for 3-benzylsulfanyl-2-methoxybenzaldehyde?
The canonical SMILES for 3-benzylsulfanyl-2-methoxybenzaldehyde is COc1c(C=O)cccc1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-2-methoxybenzaldehyde?
The InChIKey is SEDJHCFEXJGGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-17-15-13(10-16)8-5-9-14(15)18-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3.
What are the key properties of 3-benzylsulfanyl-2-methoxybenzaldehyde?
3-benzylsulfanyl-2-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-2-methoxybenzaldehyde is sourced from PubChem (CID 177043048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).