4-methyl-2-phenylsulfanylbenzaldehyde

C14H12OS — CID 86250344

IUPAC4-methyl-2-phenylsulfanylbenzaldehyde
SMILESCc1ccc(C=O)c(Sc2ccccc2)c1
InChIInChI=1S/C14H12OS/c1-11-7-8-12(10-15)14(9-11)16-13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyJCOKVQOSVJVSTQ-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.96
Rot. Bonds3

About 4-methyl-2-phenylsulfanylbenzaldehyde

4-methyl-2-phenylsulfanylbenzaldehyde (PubChem CID 86250344) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-methyl-2-phenylsulfanylbenzaldehyde.

Molecular Properties

Compound Name4-methyl-2-phenylsulfanylbenzaldehyde
PubChem CID86250344
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name4-methyl-2-phenylsulfanylbenzaldehyde
SMILESCc1ccc(C=O)c(Sc2ccccc2)c1
InChIInChI=1S/C14H12OS/c1-11-7-8-12(10-15)14(9-11)16-13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyJCOKVQOSVJVSTQ-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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Related Compounds

4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde
CID 114863720
4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene
CID 22351744
N-(4-methyl-2-phenylsulfanylphenyl)benzamide
CID 164683157
2-methyl-6-phenylsulfanylpyridine-3-carbaldehyde
CID 102546006
2-methyl-4-(4-methylphenyl)sulfanylbenzaldehyde
CID 55238574
2-(4-methyl-2-phenylsulfanylphenyl)pyridine
CID 122394964
methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132
2-(5-methyl-2-phenylsulfanylphenyl)acetic acid
CID 12539105
CID 143927164
CID 143927164
CID 10497010
CID 10497010
5-chloro-2-(4-methylphenyl)sulfanylbenzaldehyde
CID 18668911
4-fluoro-2-(4-methylsulfinylphenyl)sulfanylbenzaldehyde
CID 19361949

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenylsulfanylbenzaldehyde?
The IUPAC name of 4-methyl-2-phenylsulfanylbenzaldehyde (CID 86250344) is 4-methyl-2-phenylsulfanylbenzaldehyde.
What is the SMILES notation for 4-methyl-2-phenylsulfanylbenzaldehyde?
The canonical SMILES for 4-methyl-2-phenylsulfanylbenzaldehyde is Cc1ccc(C=O)c(Sc2ccccc2)c1.
What is the InChIKey of 4-methyl-2-phenylsulfanylbenzaldehyde?
The InChIKey is JCOKVQOSVJVSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c1-11-7-8-12(10-15)14(9-11)16-13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of 4-methyl-2-phenylsulfanylbenzaldehyde?
4-methyl-2-phenylsulfanylbenzaldehyde 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-methyl-2-phenylsulfanylbenzaldehyde is sourced from PubChem (CID 86250344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).