3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide

C13H9N3O3S2 — CID 142771216

IUPAC3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)SS2=O)cc1
InChIInChI=1S/C13H9N3O3S2/c17-16(18)12-8-6-11(7-9-12)15-14-13(20-21(15)19)10-4-2-1-3-5-10/h1-9H
InChIKeyPJUKKRHSFDSKAT-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.09
Rot. Bonds3

About 3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide

3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide (PubChem CID 142771216) has the molecular formula C13H9N3O3S2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide.

Molecular Properties

Compound Name3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide
PubChem CID142771216
Molecular FormulaC13H9N3O3S2
Molecular Weight319.37 g/mol
Exact Mass319.01
IUPAC Name3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)SS2=O)cc1
InChIInChI=1S/C13H9N3O3S2/c17-16(18)12-8-6-11(7-9-12)15-14-13(20-21(15)19)10-4-2-1-3-5-10/h1-9H
InChIKeyPJUKKRHSFDSKAT-UHFFFAOYSA-N
XLogP3.09
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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

8-methyl-2-(4-nitrophenyl)-7-phenyl-1lambda4-thia-2,3,4,6,8-pentazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 10315192
2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-1-ium
CID 71403427
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile
CID 3129449
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
(5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 2097942
3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318
2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazole;hydrochloride
CID 171375760
1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
CID 59515058
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene
CID 177498058
1,3-bis(4-nitrophenyl)-5-phenyl-1,3,4-benzotriazepin-2-one
CID 135033231

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide?
The IUPAC name of 3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide (CID 142771216) is 3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide.
What is the SMILES notation for 3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide?
The canonical SMILES for 3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide is O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)SS2=O)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide?
The InChIKey is PJUKKRHSFDSKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S2/c17-16(18)12-8-6-11(7-9-12)15-14-13(20-21(15)19)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide?
3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide has a molecular weight of 319.37 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-5-phenyldithiadiazole 2-oxide is sourced from PubChem (CID 142771216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).