2-benzylsulfanyl-3-methoxybenzaldehyde

C15H14O2S — CID 19384357

IUPAC2-benzylsulfanyl-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1SCc1ccccc1
InChIInChI=1S/C15H14O2S/c1-17-14-9-5-8-13(10-16)15(14)18-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyORZMMYBPNRBODK-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.80
Rot. Bonds5

About 2-benzylsulfanyl-3-methoxybenzaldehyde

2-benzylsulfanyl-3-methoxybenzaldehyde (PubChem CID 19384357) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-benzylsulfanyl-3-methoxybenzaldehyde
PubChem CID19384357
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name2-benzylsulfanyl-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1SCc1ccccc1
InChIInChI=1S/C15H14O2S/c1-17-14-9-5-8-13(10-16)15(14)18-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyORZMMYBPNRBODK-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

3-benzylsulfanyl-2-methoxybenzaldehyde
CID 177043048
S-(2-formyl-6-methoxyphenyl) ethanethioate
CID 91264360
potassium;3-methoxy-2-phenylmethoxybenzaldehyde;hydroxide
CID 160863194
3-benzylsulfanyl-4-methoxybenzaldehyde
CID 146393669
2-(2-formyl-6-methoxyphenyl)-3-methoxybenzaldehyde
CID 15694387
carbanide;ethane;2-methoxybenzaldehyde;yttrium
CID 160914428
2-(2-formyl-6-methoxyphenyl)sulfanylacetic acid;7-methoxy-1-benzothiophene-2-carboxylic acid;phenoxybenzene
CID 158418818
2-chloro-3-(2-methoxyphenyl)benzaldehyde
CID 175756808
2-hydroxy-3-methoxybenzaldehyde
CID 8991
2-(2-methoxyphenyl)sulfanylbenzaldehyde
CID 12946428
2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde
CID 25215814
1-aminopropan-2-ol;2-hydroxy-3-methoxybenzaldehyde
CID 19867153

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-methoxybenzaldehyde?
The IUPAC name of 2-benzylsulfanyl-3-methoxybenzaldehyde (CID 19384357) is 2-benzylsulfanyl-3-methoxybenzaldehyde.
What is the SMILES notation for 2-benzylsulfanyl-3-methoxybenzaldehyde?
The canonical SMILES for 2-benzylsulfanyl-3-methoxybenzaldehyde is COc1cccc(C=O)c1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-3-methoxybenzaldehyde?
The InChIKey is ORZMMYBPNRBODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-17-14-9-5-8-13(10-16)15(14)18-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3.
What are the key properties of 2-benzylsulfanyl-3-methoxybenzaldehyde?
2-benzylsulfanyl-3-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 2-benzylsulfanyl-3-methoxybenzaldehyde is sourced from PubChem (CID 19384357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).