4-(4-methylphenyl)sulfanylbenzaldehyde

C14H12OS — CID 10489545

IUPAC4-(4-methylphenyl)sulfanylbenzaldehyde
SMILESCc1ccc(Sc2ccc(C=O)cc2)cc1
InChIInChI=1S/C14H12OS/c1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14/h2-10H,1H3
InChIKeyCAXODQYDWCYSBN-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.96
Rot. Bonds3

About 4-(4-methylphenyl)sulfanylbenzaldehyde

4-(4-methylphenyl)sulfanylbenzaldehyde (PubChem CID 10489545) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanylbenzaldehyde
PubChem CID10489545
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name4-(4-methylphenyl)sulfanylbenzaldehyde
SMILESCc1ccc(Sc2ccc(C=O)cc2)cc1
InChIInChI=1S/C14H12OS/c1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14/h2-10H,1H3
InChIKeyCAXODQYDWCYSBN-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.96
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-(4-methylphenyl)sulfanylbenzaldehyde?
The IUPAC name of 4-(4-methylphenyl)sulfanylbenzaldehyde (CID 10489545) is 4-(4-methylphenyl)sulfanylbenzaldehyde.
What is the SMILES notation for 4-(4-methylphenyl)sulfanylbenzaldehyde?
The canonical SMILES for 4-(4-methylphenyl)sulfanylbenzaldehyde is Cc1ccc(Sc2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanylbenzaldehyde?
The InChIKey is CAXODQYDWCYSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14/h2-10H,1H3.
What are the key properties of 4-(4-methylphenyl)sulfanylbenzaldehyde?
4-(4-methylphenyl)sulfanylbenzaldehyde has a molecular weight of 228.32 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanylbenzaldehyde is sourced from PubChem (CID 10489545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).