5-chloro-2-(chloromethylsulfanyl)pyrimidine

C5H4Cl2N2S — CID 13435135

IUPAC5-chloro-2-(chloromethylsulfanyl)pyrimidine
SMILESClCSc1ncc(Cl)cn1
InChIInChI=1S/C5H4Cl2N2S/c6-3-10-5-8-1-4(7)2-9-5/h1-2H,3H2
InChIKeyPGBONSLCITYXTJ-UHFFFAOYSA-N
MW195.07 g/mol
LogP2.42
Rot. Bonds2

About 5-chloro-2-(chloromethylsulfanyl)pyrimidine

5-chloro-2-(chloromethylsulfanyl)pyrimidine (PubChem CID 13435135) has the molecular formula C5H4Cl2N2S and a molecular weight of 195.07 g/mol. Its IUPAC name is 5-chloro-2-(chloromethylsulfanyl)pyrimidine.

Molecular Properties

Compound Name5-chloro-2-(chloromethylsulfanyl)pyrimidine
PubChem CID13435135
Molecular FormulaC5H4Cl2N2S
Molecular Weight195.07 g/mol
Exact Mass193.95
IUPAC Name5-chloro-2-(chloromethylsulfanyl)pyrimidine
SMILESClCSc1ncc(Cl)cn1
InChIInChI=1S/C5H4Cl2N2S/c6-3-10-5-8-1-4(7)2-9-5/h1-2H,3H2
InChIKeyPGBONSLCITYXTJ-UHFFFAOYSA-N
XLogP2.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.07
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-chloro-2-(chloromethylsulfanyl)pyrimidine?
The IUPAC name of 5-chloro-2-(chloromethylsulfanyl)pyrimidine (CID 13435135) is 5-chloro-2-(chloromethylsulfanyl)pyrimidine.
What is the SMILES notation for 5-chloro-2-(chloromethylsulfanyl)pyrimidine?
The canonical SMILES for 5-chloro-2-(chloromethylsulfanyl)pyrimidine is ClCSc1ncc(Cl)cn1.
What is the InChIKey of 5-chloro-2-(chloromethylsulfanyl)pyrimidine?
The InChIKey is PGBONSLCITYXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl2N2S/c6-3-10-5-8-1-4(7)2-9-5/h1-2H,3H2.
What are the key properties of 5-chloro-2-(chloromethylsulfanyl)pyrimidine?
5-chloro-2-(chloromethylsulfanyl)pyrimidine has a molecular weight of 195.07 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethylsulfanyl)pyrimidine is sourced from PubChem (CID 13435135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).