N'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide

C11H13FN2O3S — CID 3788586

IUPACN'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide
SMILESO=C(NNC1CCS(=O)(=O)C1)c1cccc(F)c1
InChIInChI=1S/C11H13FN2O3S/c12-9-3-1-2-8(6-9)11(15)14-13-10-4-5-18(16,17)7-10/h1-3,6,10,13H,4-5,7H2,(H,14,15)
InChIKeyUARVYSQREDVLDQ-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.25
Rot. Bonds3

About N'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide

N'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide (PubChem CID 3788586) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide
PubChem CID3788586
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide
SMILESO=C(NNC1CCS(=O)(=O)C1)c1cccc(F)c1
InChIInChI=1S/C11H13FN2O3S/c12-9-3-1-2-8(6-9)11(15)14-13-10-4-5-18(16,17)7-10/h1-3,6,10,13H,4-5,7H2,(H,14,15)
InChIKeyUARVYSQREDVLDQ-UHFFFAOYSA-N
XLogP0.25
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide (CID 3788586) is N'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide is O=C(NNC1CCS(=O)(=O)C1)c1cccc(F)c1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide?
The InChIKey is UARVYSQREDVLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c12-9-3-1-2-8(6-9)11(15)14-13-10-4-5-18(16,17)7-10/h1-3,6,10,13H,4-5,7H2,(H,14,15).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide?
N'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide has a molecular weight of 272.30 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)-3-fluorobenzohydrazide is sourced from PubChem (CID 3788586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).