3-(3,5-dichlorophenyl)-5-phenyldithiadiazole 2-oxide

C13H8Cl2N2OS2 — CID 171919652

IUPAC3-(3,5-dichlorophenyl)-5-phenyldithiadiazole 2-oxide
SMILESO=S1SC(c2ccccc2)=NN1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H8Cl2N2OS2/c14-10-6-11(15)8-12(7-10)17-16-13(19-20(17)18)9-4-2-1-3-5-9/h1-8H
InChIKeyMLUGBMDWHUTRIN-UHFFFAOYSA-N
MW343.26 g/mol
LogP4.49
Rot. Bonds2

About 3-(3,5-dichlorophenyl)-5-phenyldithiadiazole 2-oxide

3-(3,5-dichlorophenyl)-5-phenyldithiadiazole 2-oxide (PubChem CID 171919652) has the molecular formula C13H8Cl2N2OS2 and a molecular weight of 343.26 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-5-phenyldithiadiazole 2-oxide.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-5-phenyldithiadiazole 2-oxide
PubChem CID171919652
Molecular FormulaC13H8Cl2N2OS2
Molecular Weight343.26 g/mol
Exact Mass341.95
IUPAC Name3-(3,5-dichlorophenyl)-5-phenyldithiadiazole 2-oxide
SMILESO=S1SC(c2ccccc2)=NN1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H8Cl2N2OS2/c14-10-6-11(15)8-12(7-10)17-16-13(19-20(17)18)9-4-2-1-3-5-9/h1-8H
InChIKeyMLUGBMDWHUTRIN-UHFFFAOYSA-N
XLogP4.49
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-5-phenyldithiadiazole 2-oxide?
The IUPAC name of 3-(3,5-dichlorophenyl)-5-phenyldithiadiazole 2-oxide (CID 171919652) is 3-(3,5-dichlorophenyl)-5-phenyldithiadiazole 2-oxide.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-5-phenyldithiadiazole 2-oxide?
The canonical SMILES for 3-(3,5-dichlorophenyl)-5-phenyldithiadiazole 2-oxide is O=S1SC(c2ccccc2)=NN1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-5-phenyldithiadiazole 2-oxide?
The InChIKey is MLUGBMDWHUTRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2OS2/c14-10-6-11(15)8-12(7-10)17-16-13(19-20(17)18)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 3-(3,5-dichlorophenyl)-5-phenyldithiadiazole 2-oxide?
3-(3,5-dichlorophenyl)-5-phenyldithiadiazole 2-oxide has a molecular weight of 343.26 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-5-phenyldithiadiazole 2-oxide is sourced from PubChem (CID 171919652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).