6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine

C13H15N3O2S — CID 62409539

IUPAC6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1cc(Sc2cc3c(cc2N)OCCO3)n(C)n1
InChIInChI=1S/C13H15N3O2S/c1-8-5-13(16(2)15-8)19-12-7-11-10(6-9(12)14)17-3-4-18-11/h5-7H,3-4,14H2,1-2H3
InChIKeyIVPHJEYVPJRDKD-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.23
Rot. Bonds2

About 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine

6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 62409539) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID62409539
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1cc(Sc2cc3c(cc2N)OCCO3)n(C)n1
InChIInChI=1S/C13H15N3O2S/c1-8-5-13(16(2)15-8)19-12-7-11-10(6-9(12)14)17-3-4-18-11/h5-7H,3-4,14H2,1-2H3
InChIKeyIVPHJEYVPJRDKD-UHFFFAOYSA-N
XLogP2.23
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine (CID 62409539) is 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine is Cc1cc(Sc2cc3c(cc2N)OCCO3)n(C)n1.
What is the InChIKey of 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is IVPHJEYVPJRDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-5-13(16(2)15-8)19-12-7-11-10(6-9(12)14)17-3-4-18-11/h5-7H,3-4,14H2,1-2H3.
What are the key properties of 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine?
6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 277.35 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylpyrazol-3-yl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 62409539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).