2-(dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine

C12H11Cl2N3S — CID 3380841

IUPAC2-(dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine
SMILESCSc1nc(-c2ccc(C)cc2)nc(C(Cl)Cl)n1
InChIInChI=1S/C12H11Cl2N3S/c1-7-3-5-8(6-4-7)10-15-11(9(13)14)17-12(16-10)18-2/h3-6,9H,1-2H3
InChIKeyVRYFPFHGCPTRHR-UHFFFAOYSA-N
MW300.21 g/mol
LogP4.05
Rot. Bonds3

About 2-(dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine

2-(dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine (PubChem CID 3380841) has the molecular formula C12H11Cl2N3S and a molecular weight of 300.21 g/mol. Its IUPAC name is 2-(dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine
PubChem CID3380841
Molecular FormulaC12H11Cl2N3S
Molecular Weight300.21 g/mol
Exact Mass299.01
IUPAC Name2-(dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine
SMILESCSc1nc(-c2ccc(C)cc2)nc(C(Cl)Cl)n1
InChIInChI=1S/C12H11Cl2N3S/c1-7-3-5-8(6-4-7)10-15-11(9(13)14)17-12(16-10)18-2/h3-6,9H,1-2H3
InChIKeyVRYFPFHGCPTRHR-UHFFFAOYSA-N
XLogP4.05
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine?
The IUPAC name of 2-(dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine (CID 3380841) is 2-(dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine.
What is the SMILES notation for 2-(dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine?
The canonical SMILES for 2-(dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine is CSc1nc(-c2ccc(C)cc2)nc(C(Cl)Cl)n1.
What is the InChIKey of 2-(dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine?
The InChIKey is VRYFPFHGCPTRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3S/c1-7-3-5-8(6-4-7)10-15-11(9(13)14)17-12(16-10)18-2/h3-6,9H,1-2H3.
What are the key properties of 2-(dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine?
2-(dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine has a molecular weight of 300.21 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine is sourced from PubChem (CID 3380841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).