3-benzyl-5-phenyldithiadiazole 2-oxide

C14H12N2OS2 — CID 142771215

IUPAC3-benzyl-5-phenyldithiadiazole 2-oxide
SMILESO=S1SC(c2ccccc2)=NN1Cc1ccccc1
InChIInChI=1S/C14H12N2OS2/c17-19-16(11-12-7-3-1-4-8-12)15-14(18-19)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyQNHVSYNNUBFBBC-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.18
Rot. Bonds3

About 3-benzyl-5-phenyldithiadiazole 2-oxide

3-benzyl-5-phenyldithiadiazole 2-oxide (PubChem CID 142771215) has the molecular formula C14H12N2OS2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 3-benzyl-5-phenyldithiadiazole 2-oxide.

Molecular Properties

Compound Name3-benzyl-5-phenyldithiadiazole 2-oxide
PubChem CID142771215
Molecular FormulaC14H12N2OS2
Molecular Weight288.40 g/mol
Exact Mass288.04
IUPAC Name3-benzyl-5-phenyldithiadiazole 2-oxide
SMILESO=S1SC(c2ccccc2)=NN1Cc1ccccc1
InChIInChI=1S/C14H12N2OS2/c17-19-16(11-12-7-3-1-4-8-12)15-14(18-19)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyQNHVSYNNUBFBBC-UHFFFAOYSA-N
XLogP3.18
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,4-Thiadiazole, 2,5-diphenyl-
CID 15080
2-Benzylsulfanyl-5-phenyl-1,3,4-thiadiazole
CID 22482115
5-Phenyl-1,2,3,4-thiatriazole
CID 141919
2-Phenyl-5-(phenylsulfanyl)-1,3,4-thiadiazole
CID 822049
5-Phenyl-1,2,3,4-thiatriazole 3-oxide
CID 533869
2,5-Diphenyl-1,3,4-selenadiazole
CID 13866377
2-(2-Fluorophenyl)-5-phenyl-1,3,4-thiadiazole
CID 139674306
2-(4-Fluorophenyl)-5-phenyl-1,3,4-thiadiazole
CID 139674320
2-(3-Fluorophenyl)-5-phenyl-1,3,4-thiadiazole
CID 139674334
3,5-Diphenyldithiadiazole 2-oxide
CID 142771214
3-Benzyl-5-phenyltriazaphosphole
CID 14000514
3,5-Diphenyl-4H-1,2,4-diazaphosphole
CID 14000518

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-phenyldithiadiazole 2-oxide?
The IUPAC name of 3-benzyl-5-phenyldithiadiazole 2-oxide (CID 142771215) is 3-benzyl-5-phenyldithiadiazole 2-oxide.
What is the SMILES notation for 3-benzyl-5-phenyldithiadiazole 2-oxide?
The canonical SMILES for 3-benzyl-5-phenyldithiadiazole 2-oxide is O=S1SC(c2ccccc2)=NN1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-phenyldithiadiazole 2-oxide?
The InChIKey is QNHVSYNNUBFBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2/c17-19-16(11-12-7-3-1-4-8-12)15-14(18-19)13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of 3-benzyl-5-phenyldithiadiazole 2-oxide?
3-benzyl-5-phenyldithiadiazole 2-oxide has a molecular weight of 288.40 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-phenyldithiadiazole 2-oxide is sourced from PubChem (CID 142771215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).