2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-4-one

C6H8N2O2S — CID 82997968

IUPAC2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-4-one
SMILESO=C1NC(=S)NC12CCOC2
InChIInChI=1S/C6H8N2O2S/c9-4-6(1-2-10-3-6)8-5(11)7-4/h1-3H2,(H2,7,8,9,11)
InChIKeyYKYNNNFLDIDBLN-UHFFFAOYSA-N
MW172.21 g/mol
LogP-0.85
Rot. Bonds

About 2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-4-one

2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-4-one (PubChem CID 82997968) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-4-one
PubChem CID82997968
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-4-one
SMILESO=C1NC(=S)NC12CCOC2
InChIInChI=1S/C6H8N2O2S/c9-4-6(1-2-10-3-6)8-5(11)7-4/h1-3H2,(H2,7,8,9,11)
InChIKeyYKYNNNFLDIDBLN-UHFFFAOYSA-N
XLogP-0.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-4-one?
The IUPAC name of 2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-4-one (CID 82997968) is 2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-4-one.
What is the SMILES notation for 2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-4-one?
The canonical SMILES for 2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-4-one is O=C1NC(=S)NC12CCOC2.
What is the InChIKey of 2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-4-one?
The InChIKey is YKYNNNFLDIDBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c9-4-6(1-2-10-3-6)8-5(11)7-4/h1-3H2,(H2,7,8,9,11).
What are the key properties of 2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-4-one?
2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-4-one has a molecular weight of 172.21 g/mol, XLogP of -0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-4-one is sourced from PubChem (CID 82997968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).