3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine

C11H16N2O3S — CID 80721928

IUPAC3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C11H16N2O3S/c1-16-11-5-8(12)4-10(6-11)13-9-2-3-17(14,15)7-9/h4-6,9,13H,2-3,7,12H2,1H3
InChIKeyHCDVUQCYOIOZIB-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.88
Rot. Bonds3

About 3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine

3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine (PubChem CID 80721928) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine
PubChem CID80721928
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C11H16N2O3S/c1-16-11-5-8(12)4-10(6-11)13-9-2-3-17(14,15)7-9/h4-6,9,13H,2-3,7,12H2,1H3
InChIKeyHCDVUQCYOIOZIB-UHFFFAOYSA-N
XLogP0.88
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine (CID 80721928) is 3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine is COc1cc(N)cc(NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine?
The InChIKey is HCDVUQCYOIOZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-16-11-5-8(12)4-10(6-11)13-9-2-3-17(14,15)7-9/h4-6,9,13H,2-3,7,12H2,1H3.
What are the key properties of 3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine?
3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine has a molecular weight of 256.33 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine is sourced from PubChem (CID 80721928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).