8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole

C10H7N3O2S2 — CID 3011120

IUPAC8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
SMILESO=[N+]([O-])Sc1ccc2c(c1)-c1nnsc1CC2
InChIInChI=1S/C10H7N3O2S2/c14-13(15)17-7-3-1-6-2-4-9-10(8(6)5-7)11-12-16-9/h1,3,5H,2,4H2
InChIKeyYPJOVLJTOWMMOD-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.59
Rot. Bonds2

About 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole

8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole (PubChem CID 3011120) has the molecular formula C10H7N3O2S2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole.

Molecular Properties

Compound Name8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
PubChem CID3011120
Molecular FormulaC10H7N3O2S2
Molecular Weight265.32 g/mol
Exact Mass265.00
IUPAC Name8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
SMILESO=[N+]([O-])Sc1ccc2c(c1)-c1nnsc1CC2
InChIInChI=1S/C10H7N3O2S2/c14-13(15)17-7-3-1-6-2-4-9-10(8(6)5-7)11-12-16-9/h1,3,5H,2,4H2
InChIKeyYPJOVLJTOWMMOD-UHFFFAOYSA-N
XLogP2.59
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dihydronaphtho[1,2-d][1,2,3]thiadiazole
CID 851115
4,5-Dihydrobenzo[e][1,2,3]benzothiadiazole-8-sulfonamide
CID 11777759
8-Nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
CID 85884309
6-Nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
CID 3011115
7-Nitro-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole
CID 3011116
8-Nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzoselenadiazole
CID 3011121
Naphthothiadiazole
CID 58800886
4,5-Bis(4-nitrosulfanylphenyl)thiadiazole
CID 88600691

Frequently Asked Questions

What is the IUPAC name of 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole?
The IUPAC name of 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole (CID 3011120) is 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole.
What is the SMILES notation for 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole?
The canonical SMILES for 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole is O=[N+]([O-])Sc1ccc2c(c1)-c1nnsc1CC2.
What is the InChIKey of 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole?
The InChIKey is YPJOVLJTOWMMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2S2/c14-13(15)17-7-3-1-6-2-4-9-10(8(6)5-7)11-12-16-9/h1,3,5H,2,4H2.
What are the key properties of 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole?
8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole has a molecular weight of 265.32 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitrosulfanyl-4,5-dihydrobenzo[e][1,2,3]benzothiadiazole is sourced from PubChem (CID 3011120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).