4,6-dioxo-2-sulfanylidenespiro[1,3-diazinane-5,2'-indole]-3'-olate

C11H6N3O3S- — CID 155935166

IUPAC4,6-dioxo-2-sulfanylidenespiro[1,3-diazinane-5,2'-indole]-3'-olate
SMILESO=C1NC(=S)NC(=O)C12N=c1ccccc1=C2[O-]
InChIInChI=1S/C11H7N3O3S/c15-7-5-3-1-2-4-6(5)14-11(7)8(16)12-10(18)13-9(11)17/h1-4,15H,(H2,12,13,16,17,18)/p-1
InChIKeyBKXZJHKLPISSPE-UHFFFAOYSA-M
MW260.25 g/mol
LogP-2.94
Rot. Bonds

About 4,6-dioxo-2-sulfanylidenespiro[1,3-diazinane-5,2'-indole]-3'-olate

4,6-dioxo-2-sulfanylidenespiro[1,3-diazinane-5,2'-indole]-3'-olate (PubChem CID 155935166) has the molecular formula C11H6N3O3S- and a molecular weight of 260.25 g/mol. Its IUPAC name is 4,6-dioxo-2-sulfanylidenespiro[1,3-diazinane-5,2'-indole]-3'-olate.

Molecular Properties

Compound Name4,6-dioxo-2-sulfanylidenespiro[1,3-diazinane-5,2'-indole]-3'-olate
PubChem CID155935166
Molecular FormulaC11H6N3O3S-
Molecular Weight260.25 g/mol
Exact Mass260.01
IUPAC Name4,6-dioxo-2-sulfanylidenespiro[1,3-diazinane-5,2'-indole]-3'-olate
SMILESO=C1NC(=S)NC(=O)C12N=c1ccccc1=C2[O-]
InChIInChI=1S/C11H7N3O3S/c15-7-5-3-1-2-4-6(5)14-11(7)8(16)12-10(18)13-9(11)17/h1-4,15H,(H2,12,13,16,17,18)/p-1
InChIKeyBKXZJHKLPISSPE-UHFFFAOYSA-M
XLogP-2.94
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-2.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dioxo-2-sulfanylidenespiro[1,3-diazinane-5,2'-indole]-3'-olate?
The IUPAC name of 4,6-dioxo-2-sulfanylidenespiro[1,3-diazinane-5,2'-indole]-3'-olate (CID 155935166) is 4,6-dioxo-2-sulfanylidenespiro[1,3-diazinane-5,2'-indole]-3'-olate.
What is the SMILES notation for 4,6-dioxo-2-sulfanylidenespiro[1,3-diazinane-5,2'-indole]-3'-olate?
The canonical SMILES for 4,6-dioxo-2-sulfanylidenespiro[1,3-diazinane-5,2'-indole]-3'-olate is O=C1NC(=S)NC(=O)C12N=c1ccccc1=C2[O-].
What is the InChIKey of 4,6-dioxo-2-sulfanylidenespiro[1,3-diazinane-5,2'-indole]-3'-olate?
The InChIKey is BKXZJHKLPISSPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H7N3O3S/c15-7-5-3-1-2-4-6(5)14-11(7)8(16)12-10(18)13-9(11)17/h1-4,15H,(H2,12,13,16,17,18)/p-1.
What are the key properties of 4,6-dioxo-2-sulfanylidenespiro[1,3-diazinane-5,2'-indole]-3'-olate?
4,6-dioxo-2-sulfanylidenespiro[1,3-diazinane-5,2'-indole]-3'-olate has a molecular weight of 260.25 g/mol, XLogP of -2.94, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxo-2-sulfanylidenespiro[1,3-diazinane-5,2'-indole]-3'-olate is sourced from PubChem (CID 155935166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).