3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde

C15H15NOS — CID 59102476

IUPAC3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde
SMILESCNSc1ccccc1-c1ccc(C=O)cc1C
InChIInChI=1S/C15H15NOS/c1-11-9-12(10-17)7-8-13(11)14-5-3-4-6-15(14)18-16-2/h3-10,16H,1-2H3
InChIKeyBCKPFFQNYAUWOG-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.70
Rot. Bonds4

About 3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde

3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde (PubChem CID 59102476) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde.

Molecular Properties

Compound Name3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde
PubChem CID59102476
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde
SMILESCNSc1ccccc1-c1ccc(C=O)cc1C
InChIInChI=1S/C15H15NOS/c1-11-9-12(10-17)7-8-13(11)14-5-3-4-6-15(14)18-16-2/h3-10,16H,1-2H3
InChIKeyBCKPFFQNYAUWOG-UHFFFAOYSA-N
XLogP3.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde
CID 89139650
4-(2,3-dichlorophenyl)-3-methylbenzaldehyde
CID 81448115
4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde
CID 81448180
3-methyl-4-(4-methylphenyl)benzaldehyde
CID 81447593
3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
CID 102755549
3-methyl-4-pyridin-2-ylbenzaldehyde
CID 24899762
4-(2,5-difluorophenyl)-3-methylbenzaldehyde
CID 81446927
3-methyl-4-(2-methylsulfanylphenoxy)benzaldehyde
CID 63647839
4-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzaldehyde
CID 81447109
4-(2-methoxy-3,4-dimethylphenyl)-3-methylbenzaldehyde
CID 103434103
4-(3,5-difluorophenyl)-3-methylbenzaldehyde
CID 81448215
9H-fluorene-2-carbaldehyde;N-methylhydroxylamine
CID 156719252

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde?
The IUPAC name of 3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde (CID 59102476) is 3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde.
What is the SMILES notation for 3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde?
The canonical SMILES for 3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde is CNSc1ccccc1-c1ccc(C=O)cc1C.
What is the InChIKey of 3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde?
The InChIKey is BCKPFFQNYAUWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c1-11-9-12(10-17)7-8-13(11)14-5-3-4-6-15(14)18-16-2/h3-10,16H,1-2H3.
What are the key properties of 3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde?
3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde has a molecular weight of 257.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde is sourced from PubChem (CID 59102476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).