4-methyl-2-(1,1,2-trichloroethyldisulfanyl)pyrimidine

C7H7Cl3N2S2 — CID 54030201

IUPAC4-methyl-2-(1,1,2-trichloroethyldisulfanyl)pyrimidine
SMILESCc1ccnc(SSC(Cl)(Cl)CCl)n1
InChIInChI=1S/C7H7Cl3N2S2/c1-5-2-3-11-6(12-5)13-14-7(9,10)4-8/h2-3H,4H2,1H3
InChIKeyLFAVRSCENJDKRN-UHFFFAOYSA-N
MW289.64 g/mol
LogP3.90
Rot. Bonds4

About 4-methyl-2-(1,1,2-trichloroethyldisulfanyl)pyrimidine

4-methyl-2-(1,1,2-trichloroethyldisulfanyl)pyrimidine (PubChem CID 54030201) has the molecular formula C7H7Cl3N2S2 and a molecular weight of 289.64 g/mol. Its IUPAC name is 4-methyl-2-(1,1,2-trichloroethyldisulfanyl)pyrimidine.

Molecular Properties

Compound Name4-methyl-2-(1,1,2-trichloroethyldisulfanyl)pyrimidine
PubChem CID54030201
Molecular FormulaC7H7Cl3N2S2
Molecular Weight289.64 g/mol
Exact Mass287.91
IUPAC Name4-methyl-2-(1,1,2-trichloroethyldisulfanyl)pyrimidine
SMILESCc1ccnc(SSC(Cl)(Cl)CCl)n1
InChIInChI=1S/C7H7Cl3N2S2/c1-5-2-3-11-6(12-5)13-14-7(9,10)4-8/h2-3H,4H2,1H3
InChIKeyLFAVRSCENJDKRN-UHFFFAOYSA-N
XLogP3.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.64
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1,1,2-trichloroethyldisulfanyl)pyrimidine?
The IUPAC name of 4-methyl-2-(1,1,2-trichloroethyldisulfanyl)pyrimidine (CID 54030201) is 4-methyl-2-(1,1,2-trichloroethyldisulfanyl)pyrimidine.
What is the SMILES notation for 4-methyl-2-(1,1,2-trichloroethyldisulfanyl)pyrimidine?
The canonical SMILES for 4-methyl-2-(1,1,2-trichloroethyldisulfanyl)pyrimidine is Cc1ccnc(SSC(Cl)(Cl)CCl)n1.
What is the InChIKey of 4-methyl-2-(1,1,2-trichloroethyldisulfanyl)pyrimidine?
The InChIKey is LFAVRSCENJDKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl3N2S2/c1-5-2-3-11-6(12-5)13-14-7(9,10)4-8/h2-3H,4H2,1H3.
What are the key properties of 4-methyl-2-(1,1,2-trichloroethyldisulfanyl)pyrimidine?
4-methyl-2-(1,1,2-trichloroethyldisulfanyl)pyrimidine has a molecular weight of 289.64 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1,1,2-trichloroethyldisulfanyl)pyrimidine is sourced from PubChem (CID 54030201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).