2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine

C15H18N2O2S2 — CID 675677

IUPAC2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCCS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C15H18N2O2S2/c1-12-10-13(2)17-15(16-12)20-8-9-21(18,19)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
InChIKeyOZOITVHSOCKZMF-UHFFFAOYSA-N
MW322.46 g/mol
LogP2.80
Rot. Bonds6

About 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine

2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine (PubChem CID 675677) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine
PubChem CID675677
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCCS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C15H18N2O2S2/c1-12-10-13(2)17-15(16-12)20-8-9-21(18,19)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
InChIKeyOZOITVHSOCKZMF-UHFFFAOYSA-N
XLogP2.80
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine 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-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine?
The IUPAC name of 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine (CID 675677) is 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine?
The canonical SMILES for 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine is Cc1cc(C)nc(SCCS(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine?
The InChIKey is OZOITVHSOCKZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-12-10-13(2)17-15(16-12)20-8-9-21(18,19)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine?
2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine has a molecular weight of 322.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfonylethylsulfanyl)-4,6-dimethylpyrimidine is sourced from PubChem (CID 675677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).