benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate

C14H14N2O2S — CID 563496

IUPACbenzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate
SMILESCc1cc(C)nc(SC(=O)OCc2ccccc2)n1
InChIInChI=1S/C14H14N2O2S/c1-10-8-11(2)16-13(15-10)19-14(17)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyDGAUFTRWMCEXLW-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.52
Rot. Bonds3

About benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate

benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate (PubChem CID 563496) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate.

Molecular Properties

Compound Namebenzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate
PubChem CID563496
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Namebenzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate
SMILESCc1cc(C)nc(SC(=O)OCc2ccccc2)n1
InChIInChI=1S/C14H14N2O2S/c1-10-8-11(2)16-13(15-10)19-14(17)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyDGAUFTRWMCEXLW-UHFFFAOYSA-N
XLogP3.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate 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 benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate?
The IUPAC name of benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate (CID 563496) is benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate.
What is the SMILES notation for benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate?
The canonical SMILES for benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate is Cc1cc(C)nc(SC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate?
The InChIKey is DGAUFTRWMCEXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-10-8-11(2)16-13(15-10)19-14(17)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate?
benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate has a molecular weight of 274.35 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate is sourced from PubChem (CID 563496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).