4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol

C13H17NO5S — CID 60884883

IUPAC4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol
SMILESCC/C(=N\O)c1ccccc1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C13H17NO5S/c1-2-10(14-16)9-5-3-4-6-12(9)19-13-8-20(17,18)7-11(13)15/h3-6,11,13,15-16H,2,7-8H2,1H3/b14-10+
InChIKeyTWKRVAZJTNCPNF-GXDHUFHOSA-N
MW299.35 g/mol
LogP0.81
Rot. Bonds4

About 4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol

4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol (PubChem CID 60884883) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol
PubChem CID60884883
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol
SMILESCC/C(=N\O)c1ccccc1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C13H17NO5S/c1-2-10(14-16)9-5-3-4-6-12(9)19-13-8-20(17,18)7-11(13)15/h3-6,11,13,15-16H,2,7-8H2,1H3/b14-10+
InChIKeyTWKRVAZJTNCPNF-GXDHUFHOSA-N
XLogP0.81
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol (CID 60884883) is 4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol is CC/C(=N\O)c1ccccc1OC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol?
The InChIKey is TWKRVAZJTNCPNF-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-2-10(14-16)9-5-3-4-6-12(9)19-13-8-20(17,18)7-11(13)15/h3-6,11,13,15-16H,2,7-8H2,1H3/b14-10+.
What are the key properties of 4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol?
4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol has a molecular weight of 299.35 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60884883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).