benzyl (4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate

C15H16N2O3S — CID 139542991

IUPACbenzyl (4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate
SMILESCC(C)n1ccc(=O)nc1SC(=O)OCc1ccccc1
InChIInChI=1S/C15H16N2O3S/c1-11(2)17-9-8-13(18)16-14(17)21-15(19)20-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKeyVVKHALLHVRFFCU-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.25
Rot. Bonds4

About benzyl (4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate

benzyl (4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate (PubChem CID 139542991) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is benzyl (4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate.

Molecular Properties

Compound Namebenzyl (4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate
PubChem CID139542991
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namebenzyl (4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate
SMILESCC(C)n1ccc(=O)nc1SC(=O)OCc1ccccc1
InChIInChI=1S/C15H16N2O3S/c1-11(2)17-9-8-13(18)16-14(17)21-15(19)20-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKeyVVKHALLHVRFFCU-UHFFFAOYSA-N
XLogP3.25
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate?
The IUPAC name of benzyl (4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate (CID 139542991) is benzyl (4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate.
What is the SMILES notation for benzyl (4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate?
The canonical SMILES for benzyl (4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate is CC(C)n1ccc(=O)nc1SC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate?
The InChIKey is VVKHALLHVRFFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-11(2)17-9-8-13(18)16-14(17)21-15(19)20-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3.
What are the key properties of benzyl (4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate?
benzyl (4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate has a molecular weight of 304.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate is sourced from PubChem (CID 139542991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).