methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate

C10H11FN2O3S — CID 91312716

IUPACmethyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C10H11FN2O3S/c1-16-9(14)5-17-8-3-2-6(4-7(8)11)10(12)13-15/h2-4,15H,5H2,1H3,(H2,12,13)
InChIKeyUGTDGYPTVXQLAB-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.19
Rot. Bonds4

About methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate

methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate (PubChem CID 91312716) has the molecular formula C10H11FN2O3S and a molecular weight of 258.27 g/mol. Its IUPAC name is methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate
PubChem CID91312716
Molecular FormulaC10H11FN2O3S
Molecular Weight258.27 g/mol
Exact Mass258.05
IUPAC Namemethyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C10H11FN2O3S/c1-16-9(14)5-17-8-3-2-6(4-7(8)11)10(12)13-15/h2-4,15H,5H2,1H3,(H2,12,13)
InChIKeyUGTDGYPTVXQLAB-UHFFFAOYSA-N
XLogP1.19
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate (CID 91312716) is methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate is COC(=O)CSc1ccc(C(N)=NO)cc1F.
What is the InChIKey of methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate?
The InChIKey is UGTDGYPTVXQLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O3S/c1-16-9(14)5-17-8-3-2-6(4-7(8)11)10(12)13-15/h2-4,15H,5H2,1H3,(H2,12,13).
What are the key properties of methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate?
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate has a molecular weight of 258.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]sulfanylacetate is sourced from PubChem (CID 91312716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).