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

C15H15FN2O2S2 — CID 139542983

IUPACbenzyl (5-fluoro-1-propan-2-yl-4-sulfanylidenepyrimidin-2-yl)sulfanylformate
SMILESCC(C)n1cc(F)c(=S)nc1SC(=O)OCc1ccccc1
InChIInChI=1S/C15H15FN2O2S2/c1-10(2)18-8-12(16)13(21)17-14(18)22-15(19)20-9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
InChIKeyALNAPYKJULGKJO-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.76
Rot. Bonds4

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

benzyl (5-fluoro-1-propan-2-yl-4-sulfanylidenepyrimidin-2-yl)sulfanylformate (PubChem CID 139542983) has the molecular formula C15H15FN2O2S2 and a molecular weight of 338.43 g/mol. Its IUPAC name is benzyl (5-fluoro-1-propan-2-yl-4-sulfanylidenepyrimidin-2-yl)sulfanylformate.

Molecular Properties

Compound Namebenzyl (5-fluoro-1-propan-2-yl-4-sulfanylidenepyrimidin-2-yl)sulfanylformate
PubChem CID139542983
Molecular FormulaC15H15FN2O2S2
Molecular Weight338.43 g/mol
Exact Mass338.06
IUPAC Namebenzyl (5-fluoro-1-propan-2-yl-4-sulfanylidenepyrimidin-2-yl)sulfanylformate
SMILESCC(C)n1cc(F)c(=S)nc1SC(=O)OCc1ccccc1
InChIInChI=1S/C15H15FN2O2S2/c1-10(2)18-8-12(16)13(21)17-14(18)22-15(19)20-9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
InChIKeyALNAPYKJULGKJO-UHFFFAOYSA-N
XLogP4.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (5-fluoro-1-propan-2-yl-4-sulfanylidenepyrimidin-2-yl)sulfanylformate?
The IUPAC name of benzyl (5-fluoro-1-propan-2-yl-4-sulfanylidenepyrimidin-2-yl)sulfanylformate (CID 139542983) is benzyl (5-fluoro-1-propan-2-yl-4-sulfanylidenepyrimidin-2-yl)sulfanylformate.
What is the SMILES notation for benzyl (5-fluoro-1-propan-2-yl-4-sulfanylidenepyrimidin-2-yl)sulfanylformate?
The canonical SMILES for benzyl (5-fluoro-1-propan-2-yl-4-sulfanylidenepyrimidin-2-yl)sulfanylformate is CC(C)n1cc(F)c(=S)nc1SC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5-fluoro-1-propan-2-yl-4-sulfanylidenepyrimidin-2-yl)sulfanylformate?
The InChIKey is ALNAPYKJULGKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S2/c1-10(2)18-8-12(16)13(21)17-14(18)22-15(19)20-9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3.
What are the key properties of benzyl (5-fluoro-1-propan-2-yl-4-sulfanylidenepyrimidin-2-yl)sulfanylformate?
benzyl (5-fluoro-1-propan-2-yl-4-sulfanylidenepyrimidin-2-yl)sulfanylformate has a molecular weight of 338.43 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5-fluoro-1-propan-2-yl-4-sulfanylidenepyrimidin-2-yl)sulfanylformate is sourced from PubChem (CID 139542983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).