1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine

C10H13FN2O2S — CID 43115438

IUPAC1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine
SMILESNc1cc(F)ccc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H13FN2O2S/c11-7-1-2-10(9(12)5-7)13-8-3-4-16(14,15)6-8/h1-2,5,8,13H,3-4,6,12H2
InChIKeyDQTBYODKNWGEGH-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.01
Rot. Bonds2

About 1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine

1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine (PubChem CID 43115438) has the molecular formula C10H13FN2O2S and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine
PubChem CID43115438
Molecular FormulaC10H13FN2O2S
Molecular Weight244.29 g/mol
Exact Mass244.07
IUPAC Name1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine
SMILESNc1cc(F)ccc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H13FN2O2S/c11-7-1-2-10(9(12)5-7)13-8-3-4-16(14,15)6-8/h1-2,5,8,13H,3-4,6,12H2
InChIKeyDQTBYODKNWGEGH-UHFFFAOYSA-N
XLogP1.01
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine (CID 43115438) is 1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine is Nc1cc(F)ccc1NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine?
The InChIKey is DQTBYODKNWGEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2S/c11-7-1-2-10(9(12)5-7)13-8-3-4-16(14,15)6-8/h1-2,5,8,13H,3-4,6,12H2.
What are the key properties of 1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine?
1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine has a molecular weight of 244.29 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 43115438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).