3-(4-methylsulfanylphenyl)benzaldehyde

C14H12OS — CID 1394459

IUPAC3-(4-methylsulfanylphenyl)benzaldehyde
SMILESCSc1ccc(-c2cccc(C=O)c2)cc1
InChIInChI=1S/C14H12OS/c1-16-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15/h2-10H,1H3
InChIKeyASQLNFOWAVDPFB-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.89
Rot. Bonds3

About 3-(4-methylsulfanylphenyl)benzaldehyde

3-(4-methylsulfanylphenyl)benzaldehyde (PubChem CID 1394459) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)benzaldehyde.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)benzaldehyde
PubChem CID1394459
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name3-(4-methylsulfanylphenyl)benzaldehyde
SMILESCSc1ccc(-c2cccc(C=O)c2)cc1
InChIInChI=1S/C14H12OS/c1-16-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15/h2-10H,1H3
InChIKeyASQLNFOWAVDPFB-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
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 3-(4-methylsulfanylphenyl)benzaldehyde?
The IUPAC name of 3-(4-methylsulfanylphenyl)benzaldehyde (CID 1394459) is 3-(4-methylsulfanylphenyl)benzaldehyde.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)benzaldehyde?
The canonical SMILES for 3-(4-methylsulfanylphenyl)benzaldehyde is CSc1ccc(-c2cccc(C=O)c2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)benzaldehyde?
The InChIKey is ASQLNFOWAVDPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c1-16-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15/h2-10H,1H3.
What are the key properties of 3-(4-methylsulfanylphenyl)benzaldehyde?
3-(4-methylsulfanylphenyl)benzaldehyde has a molecular weight of 228.32 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)benzaldehyde is sourced from PubChem (CID 1394459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).