2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde

C15H13ClOS — CID 55240290

IUPAC2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde
SMILESCc1ccccc1CSc1cccc(Cl)c1C=O
InChIInChI=1S/C15H13ClOS/c1-11-5-2-3-6-12(11)10-18-15-8-4-7-14(16)13(15)9-17/h2-9H,10H2,1H3
InChIKeyXNZRLDGVAPGJTE-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.75
Rot. Bonds4

About 2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde

2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde (PubChem CID 55240290) has the molecular formula C15H13ClOS and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde
PubChem CID55240290
Molecular FormulaC15H13ClOS
Molecular Weight276.79 g/mol
Exact Mass276.04
IUPAC Name2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde
SMILESCc1ccccc1CSc1cccc(Cl)c1C=O
InChIInChI=1S/C15H13ClOS/c1-11-5-2-3-6-12(11)10-18-15-8-4-7-14(16)13(15)9-17/h2-9H,10H2,1H3
InChIKeyXNZRLDGVAPGJTE-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-6-[(2-methylphenyl)methylsulfanyl]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

1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4991582
2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzaldehyde
CID 63803719
2,6-dichlorobenzaldehyde;ethane
CID 90823593
3-chloro-2-[(2-methylphenyl)methylsulfanyl]pyridine
CID 47129961
3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde
CID 114070218
2,4-dimethyl-5-[(2-methylphenyl)sulfanylmethyl]benzaldehyde
CID 4065043
4-chloro-2-[(2-chlorophenyl)methylsulfanyl]benzaldehyde
CID 103290707
2-(aminomethyl)-6-chlorobenzaldehyde
CID 174425171
3-chloro-5-(2-methylphenyl)sulfanylpyridine-4-carbaldehyde
CID 10801525
3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde
CID 63803067
2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde
CID 107772138
2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]benzaldehyde
CID 4275642

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde?
The IUPAC name of 2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde (CID 55240290) is 2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde is Cc1ccccc1CSc1cccc(Cl)c1C=O.
What is the InChIKey of 2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde?
The InChIKey is XNZRLDGVAPGJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClOS/c1-11-5-2-3-6-12(11)10-18-15-8-4-7-14(16)13(15)9-17/h2-9H,10H2,1H3.
What are the key properties of 2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde?
2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde has a molecular weight of 276.79 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2-methylphenyl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 55240290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).