2-(4-chlorobutan-2-ylsulfanyl)pyrimidine

C8H11ClN2S — CID 66137206

IUPAC2-(4-chlorobutan-2-ylsulfanyl)pyrimidine
SMILESCC(CCCl)Sc1ncccn1
InChIInChI=1S/C8H11ClN2S/c1-7(3-4-9)12-8-10-5-2-6-11-8/h2,5-7H,3-4H2,1H3
InChIKeyNVHURSJCOUINMK-UHFFFAOYSA-N
MW202.71 g/mol
LogP2.59
Rot. Bonds4

About 2-(4-chlorobutan-2-ylsulfanyl)pyrimidine

2-(4-chlorobutan-2-ylsulfanyl)pyrimidine (PubChem CID 66137206) has the molecular formula C8H11ClN2S and a molecular weight of 202.71 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-ylsulfanyl)pyrimidine.

Molecular Properties

Compound Name2-(4-chlorobutan-2-ylsulfanyl)pyrimidine
PubChem CID66137206
Molecular FormulaC8H11ClN2S
Molecular Weight202.71 g/mol
Exact Mass202.03
IUPAC Name2-(4-chlorobutan-2-ylsulfanyl)pyrimidine
SMILESCC(CCCl)Sc1ncccn1
InChIInChI=1S/C8H11ClN2S/c1-7(3-4-9)12-8-10-5-2-6-11-8/h2,5-7H,3-4H2,1H3
InChIKeyNVHURSJCOUINMK-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-chlorobutan-2-ylsulfanyl)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-(4-chlorobutan-2-ylsulfanyl)pyrimidine?
The IUPAC name of 2-(4-chlorobutan-2-ylsulfanyl)pyrimidine (CID 66137206) is 2-(4-chlorobutan-2-ylsulfanyl)pyrimidine.
What is the SMILES notation for 2-(4-chlorobutan-2-ylsulfanyl)pyrimidine?
The canonical SMILES for 2-(4-chlorobutan-2-ylsulfanyl)pyrimidine is CC(CCCl)Sc1ncccn1.
What is the InChIKey of 2-(4-chlorobutan-2-ylsulfanyl)pyrimidine?
The InChIKey is NVHURSJCOUINMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2S/c1-7(3-4-9)12-8-10-5-2-6-11-8/h2,5-7H,3-4H2,1H3.
What are the key properties of 2-(4-chlorobutan-2-ylsulfanyl)pyrimidine?
2-(4-chlorobutan-2-ylsulfanyl)pyrimidine has a molecular weight of 202.71 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-ylsulfanyl)pyrimidine is sourced from PubChem (CID 66137206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).