4-benzylsulfanylbenzaldehyde

C14H12OS — CID 12842460

IUPAC4-benzylsulfanylbenzaldehyde
SMILESO=Cc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C14H12OS/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyNAEZWYYYMVTEIV-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.79
Rot. Bonds4

About 4-benzylsulfanylbenzaldehyde

4-benzylsulfanylbenzaldehyde (PubChem CID 12842460) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-benzylsulfanylbenzaldehyde.

Molecular Properties

Compound Name4-benzylsulfanylbenzaldehyde
PubChem CID12842460
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name4-benzylsulfanylbenzaldehyde
SMILESO=Cc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C14H12OS/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyNAEZWYYYMVTEIV-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanylbenzaldehyde?
The IUPAC name of 4-benzylsulfanylbenzaldehyde (CID 12842460) is 4-benzylsulfanylbenzaldehyde.
What is the SMILES notation for 4-benzylsulfanylbenzaldehyde?
The canonical SMILES for 4-benzylsulfanylbenzaldehyde is O=Cc1ccc(SCc2ccccc2)cc1.
What is the InChIKey of 4-benzylsulfanylbenzaldehyde?
The InChIKey is NAEZWYYYMVTEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2.
What are the key properties of 4-benzylsulfanylbenzaldehyde?
4-benzylsulfanylbenzaldehyde has a molecular weight of 228.32 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanylbenzaldehyde is sourced from PubChem (CID 12842460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).