[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium

C11H12N3O3S+ — CID 9170699

IUPAC[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium
SMILES[NH3+]Cc1nnc(SCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C11H11N3O3S/c12-4-10-13-14-11(17-10)18-5-7-1-2-8-9(3-7)16-6-15-8/h1-3H,4-6,12H2/p+1
InChIKeyZSBTXRDVWYBGLZ-UHFFFAOYSA-O
MW266.30 g/mol
LogP0.83
Rot. Bonds4

About [5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium

[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium (PubChem CID 9170699) has the molecular formula C11H12N3O3S+ and a molecular weight of 266.30 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium
PubChem CID9170699
Molecular FormulaC11H12N3O3S+
Molecular Weight266.30 g/mol
Exact Mass266.06
IUPAC Name[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium
SMILES[NH3+]Cc1nnc(SCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C11H11N3O3S/c12-4-10-13-14-11(17-10)18-5-7-1-2-8-9(3-7)16-6-15-8/h1-3H,4-6,12H2/p+1
InChIKeyZSBTXRDVWYBGLZ-UHFFFAOYSA-O
XLogP0.83
TPSA85.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium with MolForge

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Related Compounds

2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 1467857
6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridazin-3-amine
CID 121015772
[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629781
4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride
CID 44660989
5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid
CID 63942980
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 134087800
2-benzylsulfanyl-5-ethyl-1,3,4-oxadiazole
CID 8708192
N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080104
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 90500738
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium?
The IUPAC name of [5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium (CID 9170699) is [5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium.
What is the SMILES notation for [5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium?
The canonical SMILES for [5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium is [NH3+]Cc1nnc(SCc2ccc3c(c2)OCO3)o1.
What is the InChIKey of [5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium?
The InChIKey is ZSBTXRDVWYBGLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11N3O3S/c12-4-10-13-14-11(17-10)18-5-7-1-2-8-9(3-7)16-6-15-8/h1-3H,4-6,12H2/p+1.
What are the key properties of [5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium?
[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium has a molecular weight of 266.30 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methylazanium is sourced from PubChem (CID 9170699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).