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

C10H13FN2O2S — CID 60783052

IUPAC1-N-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine
SMILESNc1c(F)cccc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H13FN2O2S/c11-8-2-1-3-9(10(8)12)13-7-4-5-16(14,15)6-7/h1-3,7,13H,4-6,12H2
InChIKeyTXSVFWRXJBPZCU-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.01
Rot. Bonds2

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

1-N-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine (PubChem CID 60783052) 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)-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine
PubChem CID60783052
Molecular FormulaC10H13FN2O2S
Molecular Weight244.29 g/mol
Exact Mass244.07
IUPAC Name1-N-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine
SMILESNc1c(F)cccc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H13FN2O2S/c11-8-2-1-3-9(10(8)12)13-7-4-5-16(14,15)6-7/h1-3,7,13H,4-6,12H2
InChIKeyTXSVFWRXJBPZCU-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)-3-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine (CID 60783052) is 1-N-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine is Nc1c(F)cccc1NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-N-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine?
The InChIKey is TXSVFWRXJBPZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2S/c11-8-2-1-3-9(10(8)12)13-7-4-5-16(14,15)6-7/h1-3,7,13H,4-6,12H2.
What are the key properties of 1-N-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine?
1-N-(1,1-dioxothiolan-3-yl)-3-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)-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 60783052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).