1,2-dithia-3,4-diazacycloundeca-3,10-diene

C7H12N2S2 — CID 91174110

IUPAC1,2-dithia-3,4-diazacycloundeca-3,10-diene
SMILESC1=CSS/N=N\CCCCC1
InChIInChI=1S/C7H12N2S2/c1-2-4-6-8-9-11-10-7-5-3-1/h5,7H,1-4,6H2/b7-5?,9-8-
InChIKeyZNXAJSZQPFVRTB-RLDRTREZSA-N
MW188.32 g/mol
LogP3.82
Rot. Bonds

About 1,2-dithia-3,4-diazacycloundeca-3,10-diene

1,2-dithia-3,4-diazacycloundeca-3,10-diene (PubChem CID 91174110) has the molecular formula C7H12N2S2 and a molecular weight of 188.32 g/mol. Its IUPAC name is 1,2-dithia-3,4-diazacycloundeca-3,10-diene.

Molecular Properties

Compound Name1,2-dithia-3,4-diazacycloundeca-3,10-diene
PubChem CID91174110
Molecular FormulaC7H12N2S2
Molecular Weight188.32 g/mol
Exact Mass188.04
IUPAC Name1,2-dithia-3,4-diazacycloundeca-3,10-diene
SMILESC1=CSS/N=N\CCCCC1
InChIInChI=1S/C7H12N2S2/c1-2-4-6-8-9-11-10-7-5-3-1/h5,7H,1-4,6H2/b7-5?,9-8-
InChIKeyZNXAJSZQPFVRTB-RLDRTREZSA-N
XLogP3.82
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dithia-3,4-diazacycloundeca-3,10-diene?
The IUPAC name of 1,2-dithia-3,4-diazacycloundeca-3,10-diene (CID 91174110) is 1,2-dithia-3,4-diazacycloundeca-3,10-diene.
What is the SMILES notation for 1,2-dithia-3,4-diazacycloundeca-3,10-diene?
The canonical SMILES for 1,2-dithia-3,4-diazacycloundeca-3,10-diene is C1=CSS/N=N\CCCCC1.
What is the InChIKey of 1,2-dithia-3,4-diazacycloundeca-3,10-diene?
The InChIKey is ZNXAJSZQPFVRTB-RLDRTREZSA-N. The full InChI is InChI=1S/C7H12N2S2/c1-2-4-6-8-9-11-10-7-5-3-1/h5,7H,1-4,6H2/b7-5?,9-8-.
What are the key properties of 1,2-dithia-3,4-diazacycloundeca-3,10-diene?
1,2-dithia-3,4-diazacycloundeca-3,10-diene has a molecular weight of 188.32 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dithia-3,4-diazacycloundeca-3,10-diene is sourced from PubChem (CID 91174110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).