6-sulfanylidenespiro[1,2,4,5-tetrazinane-3,3'-1H-indole]-2'-one

C9H9N5OS — CID 736996

IUPAC6-sulfanylidenespiro[1,2,4,5-tetrazinane-3,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccccc2C12NNC(=S)NN2
InChIInChI=1S/C9H9N5OS/c15-7-9(13-11-8(16)12-14-9)5-3-1-2-4-6(5)10-7/h1-4,13-14H,(H,10,15)(H2,11,12,16)
InChIKeyCFBIQZQTWFHAJS-UHFFFAOYSA-N
MW235.27 g/mol
LogP-0.72
Rot. Bonds

About 6-sulfanylidenespiro[1,2,4,5-tetrazinane-3,3'-1H-indole]-2'-one

6-sulfanylidenespiro[1,2,4,5-tetrazinane-3,3'-1H-indole]-2'-one (PubChem CID 736996) has the molecular formula C9H9N5OS and a molecular weight of 235.27 g/mol. Its IUPAC name is 6-sulfanylidenespiro[1,2,4,5-tetrazinane-3,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name6-sulfanylidenespiro[1,2,4,5-tetrazinane-3,3'-1H-indole]-2'-one
PubChem CID736996
Molecular FormulaC9H9N5OS
Molecular Weight235.27 g/mol
Exact Mass235.05
IUPAC Name6-sulfanylidenespiro[1,2,4,5-tetrazinane-3,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccccc2C12NNC(=S)NN2
InChIInChI=1S/C9H9N5OS/c15-7-9(13-11-8(16)12-14-9)5-3-1-2-4-6(5)10-7/h1-4,13-14H,(H,10,15)(H2,11,12,16)
InChIKeyCFBIQZQTWFHAJS-UHFFFAOYSA-N
XLogP-0.72
TPSA77.22 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 5-0.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_F(6)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-sulfanylidenespiro[1,2,4,5-tetrazinane-3,3'-1H-indole]-2'-one?
The IUPAC name of 6-sulfanylidenespiro[1,2,4,5-tetrazinane-3,3'-1H-indole]-2'-one (CID 736996) is 6-sulfanylidenespiro[1,2,4,5-tetrazinane-3,3'-1H-indole]-2'-one.
What is the SMILES notation for 6-sulfanylidenespiro[1,2,4,5-tetrazinane-3,3'-1H-indole]-2'-one?
The canonical SMILES for 6-sulfanylidenespiro[1,2,4,5-tetrazinane-3,3'-1H-indole]-2'-one is O=C1Nc2ccccc2C12NNC(=S)NN2.
What is the InChIKey of 6-sulfanylidenespiro[1,2,4,5-tetrazinane-3,3'-1H-indole]-2'-one?
The InChIKey is CFBIQZQTWFHAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5OS/c15-7-9(13-11-8(16)12-14-9)5-3-1-2-4-6(5)10-7/h1-4,13-14H,(H,10,15)(H2,11,12,16).
What are the key properties of 6-sulfanylidenespiro[1,2,4,5-tetrazinane-3,3'-1H-indole]-2'-one?
6-sulfanylidenespiro[1,2,4,5-tetrazinane-3,3'-1H-indole]-2'-one has a molecular weight of 235.27 g/mol, XLogP of -0.72, 0 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylidenespiro[1,2,4,5-tetrazinane-3,3'-1H-indole]-2'-one is sourced from PubChem (CID 736996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).