2-methylsulfanyl-4-(trichloromethyl)pyrimidine

C6H5Cl3N2S — CID 10060357

IUPAC2-methylsulfanyl-4-(trichloromethyl)pyrimidine
SMILESCSc1nccc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C6H5Cl3N2S/c1-12-5-10-3-2-4(11-5)6(7,8)9/h2-3H,1H3
InChIKeyFTIBGHAFMAGMOJ-UHFFFAOYSA-N
MW243.55 g/mol
LogP3.03
Rot. Bonds1

About 2-methylsulfanyl-4-(trichloromethyl)pyrimidine

2-methylsulfanyl-4-(trichloromethyl)pyrimidine (PubChem CID 10060357) has the molecular formula C6H5Cl3N2S and a molecular weight of 243.55 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(trichloromethyl)pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-4-(trichloromethyl)pyrimidine
PubChem CID10060357
Molecular FormulaC6H5Cl3N2S
Molecular Weight243.55 g/mol
Exact Mass241.92
IUPAC Name2-methylsulfanyl-4-(trichloromethyl)pyrimidine
SMILESCSc1nccc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C6H5Cl3N2S/c1-12-5-10-3-2-4(11-5)6(7,8)9/h2-3H,1H3
InChIKeyFTIBGHAFMAGMOJ-UHFFFAOYSA-N
XLogP3.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.55
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylsulfanyl-4-(trichloromethyl)pyrimidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(trichloromethyl)pyrimidine?
The IUPAC name of 2-methylsulfanyl-4-(trichloromethyl)pyrimidine (CID 10060357) is 2-methylsulfanyl-4-(trichloromethyl)pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-4-(trichloromethyl)pyrimidine?
The canonical SMILES for 2-methylsulfanyl-4-(trichloromethyl)pyrimidine is CSc1nccc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2-methylsulfanyl-4-(trichloromethyl)pyrimidine?
The InChIKey is FTIBGHAFMAGMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3N2S/c1-12-5-10-3-2-4(11-5)6(7,8)9/h2-3H,1H3.
What are the key properties of 2-methylsulfanyl-4-(trichloromethyl)pyrimidine?
2-methylsulfanyl-4-(trichloromethyl)pyrimidine has a molecular weight of 243.55 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(trichloromethyl)pyrimidine is sourced from PubChem (CID 10060357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).