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

C11H15FN2O2S — CID 43648529

IUPAC1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine
SMILESCN(c1ccc(F)cc1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15FN2O2S/c1-14(9-4-5-17(15,16)7-9)11-3-2-8(12)6-10(11)13/h2-3,6,9H,4-5,7,13H2,1H3
InChIKeyIDXDKYNPZBJLDK-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.03
Rot. Bonds2

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

1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine (PubChem CID 43648529) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine
PubChem CID43648529
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine
SMILESCN(c1ccc(F)cc1N)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15FN2O2S/c1-14(9-4-5-17(15,16)7-9)11-3-2-8(12)6-10(11)13/h2-3,6,9H,4-5,7,13H2,1H3
InChIKeyIDXDKYNPZBJLDK-UHFFFAOYSA-N
XLogP1.03
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
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-fluoro-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine (CID 43648529) is 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine is CN(c1ccc(F)cc1N)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine?
The InChIKey is IDXDKYNPZBJLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c1-14(9-4-5-17(15,16)7-9)11-3-2-8(12)6-10(11)13/h2-3,6,9H,4-5,7,13H2,1H3.
What are the key properties of 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine?
1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine has a molecular weight of 258.32 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 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-fluoro-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 43648529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).