5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine

C11H11N3O2S2 — CID 2873405

IUPAC5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCC2COc3ccccc3O2)s1
InChIInChI=1S/C11H11N3O2S2/c12-10-13-14-11(18-10)17-6-7-5-15-8-3-1-2-4-9(8)16-7/h1-4,7H,5-6H2,(H2,12,13)
InChIKeyIAMAQZMSIYDXMA-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.05
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine

5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 2873405) has the molecular formula C11H11N3O2S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID2873405
Molecular FormulaC11H11N3O2S2
Molecular Weight281.36 g/mol
Exact Mass281.03
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCC2COc3ccccc3O2)s1
InChIInChI=1S/C11H11N3O2S2/c12-10-13-14-11(18-10)17-6-7-5-15-8-3-1-2-4-9(8)16-7/h1-4,7H,5-6H2,(H2,12,13)
InChIKeyIAMAQZMSIYDXMA-UHFFFAOYSA-N
XLogP2.05
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 2873405) is 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is Nc1nnc(SCC2COc3ccccc3O2)s1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is IAMAQZMSIYDXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S2/c12-10-13-14-11(18-10)17-6-7-5-15-8-3-1-2-4-9(8)16-7/h1-4,7H,5-6H2,(H2,12,13).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 281.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2873405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).