benzyl (5-fluoro-4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate

C15H15FN2O3S — CID 139542975

IUPACbenzyl (5-fluoro-4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate
SMILESCC(C)n1cc(F)c(=O)nc1SC(=O)OCc1ccccc1
InChIInChI=1S/C15H15FN2O3S/c1-10(2)18-8-12(16)13(19)17-14(18)22-15(20)21-9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
InChIKeyYNXVBVGUILMFRN-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.39
Rot. Bonds4

About benzyl (5-fluoro-4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate

benzyl (5-fluoro-4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate (PubChem CID 139542975) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is benzyl (5-fluoro-4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate.

Molecular Properties

Compound Namebenzyl (5-fluoro-4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate
PubChem CID139542975
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Namebenzyl (5-fluoro-4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate
SMILESCC(C)n1cc(F)c(=O)nc1SC(=O)OCc1ccccc1
InChIInChI=1S/C15H15FN2O3S/c1-10(2)18-8-12(16)13(19)17-14(18)22-15(20)21-9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
InChIKeyYNXVBVGUILMFRN-UHFFFAOYSA-N
XLogP3.39
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 12900144
CID 12900144
CID 69351794
CID 69351794
CID 69351986
CID 69351986
CID 69352503
CID 69352503
CID 69352669
CID 69352669
CID 69385745
CID 69385745
CID 69863526
CID 69863526
CID 139542983
CID 139542983
CID 139543187
CID 139543187
CID 160233392
CID 160233392
CID 71347455
CID 71347455
CID 139542991
CID 139542991

Frequently Asked Questions

What is the IUPAC name of benzyl (5-fluoro-4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate?
The IUPAC name of benzyl (5-fluoro-4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate (CID 139542975) is benzyl (5-fluoro-4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate.
What is the SMILES notation for benzyl (5-fluoro-4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate?
The canonical SMILES for benzyl (5-fluoro-4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate is CC(C)n1cc(F)c(=O)nc1SC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5-fluoro-4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate?
The InChIKey is YNXVBVGUILMFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c1-10(2)18-8-12(16)13(19)17-14(18)22-15(20)21-9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3.
What are the key properties of benzyl (5-fluoro-4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate?
benzyl (5-fluoro-4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate has a molecular weight of 322.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5-fluoro-4-oxo-1-propan-2-ylpyrimidin-2-yl)sulfanylformate is sourced from PubChem (CID 139542975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).