6-(2,2,3,3-tetramethylcyclopropyl)imino-5-thia-7-azaspiro[3.4]octan-8-one

C13H20N2OS — CID 135508217

IUPAC6-(2,2,3,3-tetramethylcyclopropyl)imino-5-thia-7-azaspiro[3.4]octan-8-one
SMILESCC1(C)C(/N=C2/NC(=O)C3(CCC3)S2)C1(C)C
InChIInChI=1S/C13H20N2OS/c1-11(2)8(12(11,3)4)14-10-15-9(16)13(17-10)6-5-7-13/h8H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyBWDDIHJHDZPIAR-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.56
Rot. Bonds1

About 6-(2,2,3,3-tetramethylcyclopropyl)imino-5-thia-7-azaspiro[3.4]octan-8-one

6-(2,2,3,3-tetramethylcyclopropyl)imino-5-thia-7-azaspiro[3.4]octan-8-one (PubChem CID 135508217) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 6-(2,2,3,3-tetramethylcyclopropyl)imino-5-thia-7-azaspiro[3.4]octan-8-one.

Molecular Properties

Compound Name6-(2,2,3,3-tetramethylcyclopropyl)imino-5-thia-7-azaspiro[3.4]octan-8-one
PubChem CID135508217
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name6-(2,2,3,3-tetramethylcyclopropyl)imino-5-thia-7-azaspiro[3.4]octan-8-one
SMILESCC1(C)C(/N=C2/NC(=O)C3(CCC3)S2)C1(C)C
InChIInChI=1S/C13H20N2OS/c1-11(2)8(12(11,3)4)14-10-15-9(16)13(17-10)6-5-7-13/h8H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyBWDDIHJHDZPIAR-UHFFFAOYSA-N
XLogP2.56
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.56
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-(2,2,3,3-tetramethylcyclopropyl)imino-5-thia-7-azaspiro[3.4]octan-8-one?
The IUPAC name of 6-(2,2,3,3-tetramethylcyclopropyl)imino-5-thia-7-azaspiro[3.4]octan-8-one (CID 135508217) is 6-(2,2,3,3-tetramethylcyclopropyl)imino-5-thia-7-azaspiro[3.4]octan-8-one.
What is the SMILES notation for 6-(2,2,3,3-tetramethylcyclopropyl)imino-5-thia-7-azaspiro[3.4]octan-8-one?
The canonical SMILES for 6-(2,2,3,3-tetramethylcyclopropyl)imino-5-thia-7-azaspiro[3.4]octan-8-one is CC1(C)C(/N=C2/NC(=O)C3(CCC3)S2)C1(C)C.
What is the InChIKey of 6-(2,2,3,3-tetramethylcyclopropyl)imino-5-thia-7-azaspiro[3.4]octan-8-one?
The InChIKey is BWDDIHJHDZPIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-11(2)8(12(11,3)4)14-10-15-9(16)13(17-10)6-5-7-13/h8H,5-7H2,1-4H3,(H,14,15,16).
What are the key properties of 6-(2,2,3,3-tetramethylcyclopropyl)imino-5-thia-7-azaspiro[3.4]octan-8-one?
6-(2,2,3,3-tetramethylcyclopropyl)imino-5-thia-7-azaspiro[3.4]octan-8-one has a molecular weight of 252.38 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,3,3-tetramethylcyclopropyl)imino-5-thia-7-azaspiro[3.4]octan-8-one is sourced from PubChem (CID 135508217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).