potassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate

C10H7KN2O3S — CID 146020826

IUPACpotassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate
SMILES[K+].[S-]c1nnc(C2COc3ccccc3O2)o1
InChIInChI=1S/C10H8N2O3S.K/c16-10-12-11-9(15-10)8-5-13-6-3-1-2-4-7(6)14-8;/h1-4,8H,5H2,(H,12,16);/q;+1/p-1
InChIKeyMPBAWSLQBSQJSW-UHFFFAOYSA-M
MW274.34 g/mol
LogP-1.51
Rot. Bonds1

About potassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate

potassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate (PubChem CID 146020826) has the molecular formula C10H7KN2O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is potassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate.

Molecular Properties

Compound Namepotassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate
PubChem CID146020826
Molecular FormulaC10H7KN2O3S
Molecular Weight274.34 g/mol
Exact Mass273.98
IUPAC Namepotassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate
SMILES[K+].[S-]c1nnc(C2COc3ccccc3O2)o1
InChIInChI=1S/C10H8N2O3S.K/c16-10-12-11-9(15-10)8-5-13-6-3-1-2-4-7(6)14-8;/h1-4,8H,5H2,(H,12,16);/q;+1/p-1
InChIKeyMPBAWSLQBSQJSW-UHFFFAOYSA-M
XLogP-1.51
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-1.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 114771029
2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 5190640
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole
CID 129489389
N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62137759
2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 94873297
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 46670168
2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 55833708
4-acetyl-N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 3400052
2-[4-(4-chlorophenyl)oxan-4-yl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 56804055
N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 4188139
2-[2-(2,2-difluoroethoxy)ethylsulfanyl]-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 100632728
methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 7158241

Frequently Asked Questions

What is the IUPAC name of potassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate?
The IUPAC name of potassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate (CID 146020826) is potassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate.
What is the SMILES notation for potassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate?
The canonical SMILES for potassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate is [K+].[S-]c1nnc(C2COc3ccccc3O2)o1.
What is the InChIKey of potassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate?
The InChIKey is MPBAWSLQBSQJSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8N2O3S.K/c16-10-12-11-9(15-10)8-5-13-6-3-1-2-4-7(6)14-8;/h1-4,8H,5H2,(H,12,16);/q;+1/p-1.
What are the key properties of potassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate?
potassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate has a molecular weight of 274.34 g/mol, XLogP of -1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate is sourced from PubChem (CID 146020826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).