4-chloro-2-(propylsulfanylmethyl)pyrimidine

C8H11ClN2S — CID 65129632

IUPAC4-chloro-2-(propylsulfanylmethyl)pyrimidine
SMILESCCCSCc1nccc(Cl)n1
InChIInChI=1S/C8H11ClN2S/c1-2-5-12-6-8-10-4-3-7(9)11-8/h3-4H,2,5-6H2,1H3
InChIKeyAZAJCSURXUOLDE-UHFFFAOYSA-N
MW202.71 g/mol
LogP2.77
Rot. Bonds4

About 4-chloro-2-(propylsulfanylmethyl)pyrimidine

4-chloro-2-(propylsulfanylmethyl)pyrimidine (PubChem CID 65129632) has the molecular formula C8H11ClN2S and a molecular weight of 202.71 g/mol. Its IUPAC name is 4-chloro-2-(propylsulfanylmethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(propylsulfanylmethyl)pyrimidine
PubChem CID65129632
Molecular FormulaC8H11ClN2S
Molecular Weight202.71 g/mol
Exact Mass202.03
IUPAC Name4-chloro-2-(propylsulfanylmethyl)pyrimidine
SMILESCCCSCc1nccc(Cl)n1
InChIInChI=1S/C8H11ClN2S/c1-2-5-12-6-8-10-4-3-7(9)11-8/h3-4H,2,5-6H2,1H3
InChIKeyAZAJCSURXUOLDE-UHFFFAOYSA-N
XLogP2.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.71
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(propylsulfanylmethyl)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 4-chloro-2-(propylsulfanylmethyl)pyrimidine?
The IUPAC name of 4-chloro-2-(propylsulfanylmethyl)pyrimidine (CID 65129632) is 4-chloro-2-(propylsulfanylmethyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-(propylsulfanylmethyl)pyrimidine?
The canonical SMILES for 4-chloro-2-(propylsulfanylmethyl)pyrimidine is CCCSCc1nccc(Cl)n1.
What is the InChIKey of 4-chloro-2-(propylsulfanylmethyl)pyrimidine?
The InChIKey is AZAJCSURXUOLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2S/c1-2-5-12-6-8-10-4-3-7(9)11-8/h3-4H,2,5-6H2,1H3.
What are the key properties of 4-chloro-2-(propylsulfanylmethyl)pyrimidine?
4-chloro-2-(propylsulfanylmethyl)pyrimidine has a molecular weight of 202.71 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(propylsulfanylmethyl)pyrimidine is sourced from PubChem (CID 65129632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).