(6-nitro-1,3-benzodioxol-5-yl) thiocyanate

C8H4N2O4S — CID 1210953

IUPAC(6-nitro-1,3-benzodioxol-5-yl) thiocyanate
SMILESN#CSc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C8H4N2O4S/c9-3-15-8-2-7-6(13-4-14-7)1-5(8)10(11)12/h1-2H,4H2
InChIKeyFJINCQJCFYLVEJ-UHFFFAOYSA-N
MW224.20 g/mol
LogP1.90
Rot. Bonds2

About (6-nitro-1,3-benzodioxol-5-yl) thiocyanate

(6-nitro-1,3-benzodioxol-5-yl) thiocyanate (PubChem CID 1210953) has the molecular formula C8H4N2O4S and a molecular weight of 224.20 g/mol. Its IUPAC name is (6-nitro-1,3-benzodioxol-5-yl) thiocyanate.

Molecular Properties

Compound Name(6-nitro-1,3-benzodioxol-5-yl) thiocyanate
PubChem CID1210953
Molecular FormulaC8H4N2O4S
Molecular Weight224.20 g/mol
Exact Mass223.99
IUPAC Name(6-nitro-1,3-benzodioxol-5-yl) thiocyanate
SMILESN#CSc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C8H4N2O4S/c9-3-15-8-2-7-6(13-4-14-7)1-5(8)10(11)12/h1-2H,4H2
InChIKeyFJINCQJCFYLVEJ-UHFFFAOYSA-N
XLogP1.90
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4,5-dichloro-2-nitrophenyl) thiocyanate
CID 143031888
14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 10507791
2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol
CID 43384942
2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
CID 46174282
6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
CID 171228045
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
5-nitro-6-(1-propan-2-yloxyethyl)-1,3-benzodioxole
CID 165153088
6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894
(3S)-3-(6-nitro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile
CID 171306178

Frequently Asked Questions

What is the IUPAC name of (6-nitro-1,3-benzodioxol-5-yl) thiocyanate?
The IUPAC name of (6-nitro-1,3-benzodioxol-5-yl) thiocyanate (CID 1210953) is (6-nitro-1,3-benzodioxol-5-yl) thiocyanate.
What is the SMILES notation for (6-nitro-1,3-benzodioxol-5-yl) thiocyanate?
The canonical SMILES for (6-nitro-1,3-benzodioxol-5-yl) thiocyanate is N#CSc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (6-nitro-1,3-benzodioxol-5-yl) thiocyanate?
The InChIKey is FJINCQJCFYLVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O4S/c9-3-15-8-2-7-6(13-4-14-7)1-5(8)10(11)12/h1-2H,4H2.
What are the key properties of (6-nitro-1,3-benzodioxol-5-yl) thiocyanate?
(6-nitro-1,3-benzodioxol-5-yl) thiocyanate has a molecular weight of 224.20 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-1,3-benzodioxol-5-yl) thiocyanate is sourced from PubChem (CID 1210953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).