(4Z,6Z)-4,7-diphenyl-3,8-dihydro-1,2,5,6-dithiadiazocine 1-oxide

C16H14N2OS2 — CID 135077878

IUPAC(4Z,6Z)-4,7-diphenyl-3,8-dihydro-1,2,5,6-dithiadiazocine 1-oxide
SMILESO=S1C/C(c2ccccc2)=N\N=C(\c2ccccc2)CS1
InChIInChI=1S/C16H14N2OS2/c19-21-12-16(14-9-5-2-6-10-14)18-17-15(11-20-21)13-7-3-1-4-8-13/h1-10H,11-12H2/b17-15+,18-16+
InChIKeyZRODXLBTNPVDGN-YTEMWHBBSA-N
MW314.44 g/mol
LogP3.29
Rot. Bonds2

About (4Z,6Z)-4,7-diphenyl-3,8-dihydro-1,2,5,6-dithiadiazocine 1-oxide

(4Z,6Z)-4,7-diphenyl-3,8-dihydro-1,2,5,6-dithiadiazocine 1-oxide (PubChem CID 135077878) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is (4Z,6Z)-4,7-diphenyl-3,8-dihydro-1,2,5,6-dithiadiazocine 1-oxide.

Molecular Properties

Compound Name(4Z,6Z)-4,7-diphenyl-3,8-dihydro-1,2,5,6-dithiadiazocine 1-oxide
PubChem CID135077878
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC Name(4Z,6Z)-4,7-diphenyl-3,8-dihydro-1,2,5,6-dithiadiazocine 1-oxide
SMILESO=S1C/C(c2ccccc2)=N\N=C(\c2ccccc2)CS1
InChIInChI=1S/C16H14N2OS2/c19-21-12-16(14-9-5-2-6-10-14)18-17-15(11-20-21)13-7-3-1-4-8-13/h1-10H,11-12H2/b17-15+,18-16+
InChIKeyZRODXLBTNPVDGN-YTEMWHBBSA-N
XLogP3.29
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-4,7-diphenyl-3,8-dihydro-1,2,5,6-dithiadiazocine 1-oxide?
The IUPAC name of (4Z,6Z)-4,7-diphenyl-3,8-dihydro-1,2,5,6-dithiadiazocine 1-oxide (CID 135077878) is (4Z,6Z)-4,7-diphenyl-3,8-dihydro-1,2,5,6-dithiadiazocine 1-oxide.
What is the SMILES notation for (4Z,6Z)-4,7-diphenyl-3,8-dihydro-1,2,5,6-dithiadiazocine 1-oxide?
The canonical SMILES for (4Z,6Z)-4,7-diphenyl-3,8-dihydro-1,2,5,6-dithiadiazocine 1-oxide is O=S1C/C(c2ccccc2)=N\N=C(\c2ccccc2)CS1.
What is the InChIKey of (4Z,6Z)-4,7-diphenyl-3,8-dihydro-1,2,5,6-dithiadiazocine 1-oxide?
The InChIKey is ZRODXLBTNPVDGN-YTEMWHBBSA-N. The full InChI is InChI=1S/C16H14N2OS2/c19-21-12-16(14-9-5-2-6-10-14)18-17-15(11-20-21)13-7-3-1-4-8-13/h1-10H,11-12H2/b17-15+,18-16+.
What are the key properties of (4Z,6Z)-4,7-diphenyl-3,8-dihydro-1,2,5,6-dithiadiazocine 1-oxide?
(4Z,6Z)-4,7-diphenyl-3,8-dihydro-1,2,5,6-dithiadiazocine 1-oxide has a molecular weight of 314.44 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-4,7-diphenyl-3,8-dihydro-1,2,5,6-dithiadiazocine 1-oxide is sourced from PubChem (CID 135077878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).