2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one

C12H12N2O3S — CID 137346494

IUPAC2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one
SMILES[H]/N=C1/NC(=O)C2(COC(c3ccccc3)OC2)S1
InChIInChI=1S/C12H12N2O3S/c13-11-14-10(15)12(18-11)6-16-9(17-7-12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,14,15)
InChIKeyCPAJIRANTJPFEP-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.27
Rot. Bonds1

About 2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one

2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one (PubChem CID 137346494) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one
PubChem CID137346494
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one
SMILES[H]/N=C1/NC(=O)C2(COC(c3ccccc3)OC2)S1
InChIInChI=1S/C12H12N2O3S/c13-11-14-10(15)12(18-11)6-16-9(17-7-12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,14,15)
InChIKeyCPAJIRANTJPFEP-UHFFFAOYSA-N
XLogP1.27
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one?
The IUPAC name of 2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one (CID 137346494) is 2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one.
What is the SMILES notation for 2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one?
The canonical SMILES for 2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one is [H]/N=C1/NC(=O)C2(COC(c3ccccc3)OC2)S1.
What is the InChIKey of 2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one?
The InChIKey is CPAJIRANTJPFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-11-14-10(15)12(18-11)6-16-9(17-7-12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,14,15).
What are the key properties of 2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one?
2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one has a molecular weight of 264.31 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-8-phenyl-7,9-dioxa-1-thia-3-azaspiro[4.5]decan-4-one is sourced from PubChem (CID 137346494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).