6-(2-methylhexan-3-ylimino)-5-thia-7-azaspiro[3.4]octan-8-one

C13H22N2OS — CID 136503032

IUPAC6-(2-methylhexan-3-ylimino)-5-thia-7-azaspiro[3.4]octan-8-one
SMILESCCCC(/N=C1/NC(=O)C2(CCC2)S1)C(C)C
InChIInChI=1S/C13H22N2OS/c1-4-6-10(9(2)3)14-12-15-11(16)13(17-12)7-5-8-13/h9-10H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyZBHXOJKCWRZOMN-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.95
Rot. Bonds4

About 6-(2-methylhexan-3-ylimino)-5-thia-7-azaspiro[3.4]octan-8-one

6-(2-methylhexan-3-ylimino)-5-thia-7-azaspiro[3.4]octan-8-one (PubChem CID 136503032) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 6-(2-methylhexan-3-ylimino)-5-thia-7-azaspiro[3.4]octan-8-one.

Molecular Properties

Compound Name6-(2-methylhexan-3-ylimino)-5-thia-7-azaspiro[3.4]octan-8-one
PubChem CID136503032
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name6-(2-methylhexan-3-ylimino)-5-thia-7-azaspiro[3.4]octan-8-one
SMILESCCCC(/N=C1/NC(=O)C2(CCC2)S1)C(C)C
InChIInChI=1S/C13H22N2OS/c1-4-6-10(9(2)3)14-12-15-11(16)13(17-12)7-5-8-13/h9-10H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyZBHXOJKCWRZOMN-UHFFFAOYSA-N
XLogP2.95
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylhexan-3-ylimino)-5-thia-7-azaspiro[3.4]octan-8-one?
The IUPAC name of 6-(2-methylhexan-3-ylimino)-5-thia-7-azaspiro[3.4]octan-8-one (CID 136503032) is 6-(2-methylhexan-3-ylimino)-5-thia-7-azaspiro[3.4]octan-8-one.
What is the SMILES notation for 6-(2-methylhexan-3-ylimino)-5-thia-7-azaspiro[3.4]octan-8-one?
The canonical SMILES for 6-(2-methylhexan-3-ylimino)-5-thia-7-azaspiro[3.4]octan-8-one is CCCC(/N=C1/NC(=O)C2(CCC2)S1)C(C)C.
What is the InChIKey of 6-(2-methylhexan-3-ylimino)-5-thia-7-azaspiro[3.4]octan-8-one?
The InChIKey is ZBHXOJKCWRZOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-4-6-10(9(2)3)14-12-15-11(16)13(17-12)7-5-8-13/h9-10H,4-8H2,1-3H3,(H,14,15,16).
What are the key properties of 6-(2-methylhexan-3-ylimino)-5-thia-7-azaspiro[3.4]octan-8-one?
6-(2-methylhexan-3-ylimino)-5-thia-7-azaspiro[3.4]octan-8-one has a molecular weight of 254.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylhexan-3-ylimino)-5-thia-7-azaspiro[3.4]octan-8-one is sourced from PubChem (CID 136503032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).