5,6-diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane

C7H8N2OS — CID 159345397

IUPAC5,6-diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane
SMILESS.[H]/N=C1/C(C=O)=CC=C/C1=N\[H]
InChIInChI=1S/C7H6N2O.H2S/c8-6-3-1-2-5(4-10)7(6)9;/h1-4,8-9H;1H2/b8-6+,9-7-;
InChIKeyLGQVPCIJQAETHL-ULCBHPGJSA-N
MW168.22 g/mol
LogP0.83
Rot. Bonds1

About 5,6-diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane

5,6-diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane (PubChem CID 159345397) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 5,6-diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane.

Molecular Properties

Compound Name5,6-diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane
PubChem CID159345397
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name5,6-diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane
SMILESS.[H]/N=C1/C(C=O)=CC=C/C1=N\[H]
InChIInChI=1S/C7H6N2O.H2S/c8-6-3-1-2-5(4-10)7(6)9;/h1-4,8-9H;1H2/b8-6+,9-7-;
InChIKeyLGQVPCIJQAETHL-ULCBHPGJSA-N
XLogP0.83
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-Diazocyclohexa-1,3-diene-1-carbaldehyde
CID 21977809
6-Iminocyclohexa-1,3-diene-1-carbaldehyde
CID 22919033
5-Diazocyclohexa-1,3-diene-1-carbaldehyde
CID 53946793
5,6-Diiminocyclohexa-1,3-diene-1-carbaldehyde
CID 89745851
2-(6-Iminocyclohex-2-en-1-ylidene)acetaldehyde
CID 123734872
5-Imino-6-methylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 142986425
4-Iminocyclohexa-1,5-diene-1-carbaldehyde
CID 151352510
6-Hydrazinylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 173451876
5-Iminocyclohexa-1,3-diene-1,3-dicarbaldehyde
CID 176074838
4-Iminocyclohexa-1,5-diene-1-carbaldehyde
CID 12452104
(4-Formylcyclohexa-2,4-dien-1-ylidene)azanide
CID 101133419
6-Iminocyclohexa-1,3-diene-1-carbaldehyde
CID 132487739

Frequently Asked Questions

What is the IUPAC name of 5,6-diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane?
The IUPAC name of 5,6-diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane (CID 159345397) is 5,6-diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane.
What is the SMILES notation for 5,6-diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane?
The canonical SMILES for 5,6-diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane is S.[H]/N=C1/C(C=O)=CC=C/C1=N\[H].
What is the InChIKey of 5,6-diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane?
The InChIKey is LGQVPCIJQAETHL-ULCBHPGJSA-N. The full InChI is InChI=1S/C7H6N2O.H2S/c8-6-3-1-2-5(4-10)7(6)9;/h1-4,8-9H;1H2/b8-6+,9-7-;.
What are the key properties of 5,6-diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane?
5,6-diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane has a molecular weight of 168.22 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diiminocyclohexa-1,3-diene-1-carbaldehyde;sulfane is sourced from PubChem (CID 159345397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).