4-(4-methylsulfanylphenyl)benzaldehyde

C14H12OS — CID 1394475

IUPAC4-(4-methylsulfanylphenyl)benzaldehyde
SMILESCSc1ccc(-c2ccc(C=O)cc2)cc1
InChIInChI=1S/C14H12OS/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-10H,1H3
InChIKeyAIQQOUGEPPIVBV-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.89
Rot. Bonds3

About 4-(4-methylsulfanylphenyl)benzaldehyde

4-(4-methylsulfanylphenyl)benzaldehyde (PubChem CID 1394475) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)benzaldehyde.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)benzaldehyde
PubChem CID1394475
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name4-(4-methylsulfanylphenyl)benzaldehyde
SMILESCSc1ccc(-c2ccc(C=O)cc2)cc1
InChIInChI=1S/C14H12OS/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-10H,1H3
InChIKeyAIQQOUGEPPIVBV-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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Related Compounds

(1,1'-Biphenyl)-4-carboxaldehyde
CID 76689
4-(Methylthio)benzaldehyde
CID 76985
1-(4-(Phenylthio)phenyl)ethan-1-one
CID 66287
1-(4-(Methylthio)phenyl)ethan-1-one
CID 74501
Benzaldehyde, p-phenylthio-
CID 71023
S-(4-Methylphenyl) benzenecarbothioate
CID 25207
Benzenecarbothioic acid, S-phenyl ester
CID 97117
4-(Methylsulfonyl)benzaldehyde
CID 220376
1-Phenyl-3-(phenylthio)-2-propen-1-one
CID 870755
Bis(4-acetylphenyl)sulfide
CID 520243
(E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
CID 5377374
4-(Thiophen-2-yl)benzaldehyde
CID 736499

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)benzaldehyde?
The IUPAC name of 4-(4-methylsulfanylphenyl)benzaldehyde (CID 1394475) is 4-(4-methylsulfanylphenyl)benzaldehyde.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)benzaldehyde?
The canonical SMILES for 4-(4-methylsulfanylphenyl)benzaldehyde is CSc1ccc(-c2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)benzaldehyde?
The InChIKey is AIQQOUGEPPIVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-10H,1H3.
What are the key properties of 4-(4-methylsulfanylphenyl)benzaldehyde?
4-(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 4-(4-methylsulfanylphenyl)benzaldehyde is sourced from PubChem (CID 1394475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).