2-methylsulfanyl-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one

C13H15NO2S — CID 22892987

IUPAC2-methylsulfanyl-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one
SMILESCSN1C(=O)C2(CCOC2)C1c1ccccc1
InChIInChI=1S/C13H15NO2S/c1-17-14-11(10-5-3-2-4-6-10)13(12(14)15)7-8-16-9-13/h2-6,11H,7-9H2,1H3
InChIKeyMJGDDYTVZUDVRB-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.25
Rot. Bonds2

About 2-methylsulfanyl-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one

2-methylsulfanyl-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one (PubChem CID 22892987) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-methylsulfanyl-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one.

Molecular Properties

Compound Name2-methylsulfanyl-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one
PubChem CID22892987
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name2-methylsulfanyl-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one
SMILESCSN1C(=O)C2(CCOC2)C1c1ccccc1
InChIInChI=1S/C13H15NO2S/c1-17-14-11(10-5-3-2-4-6-10)13(12(14)15)7-8-16-9-13/h2-6,11H,7-9H2,1H3
InChIKeyMJGDDYTVZUDVRB-UHFFFAOYSA-N
XLogP2.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one?
The IUPAC name of 2-methylsulfanyl-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one (CID 22892987) is 2-methylsulfanyl-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one.
What is the SMILES notation for 2-methylsulfanyl-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one?
The canonical SMILES for 2-methylsulfanyl-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one is CSN1C(=O)C2(CCOC2)C1c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one?
The InChIKey is MJGDDYTVZUDVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-17-14-11(10-5-3-2-4-6-10)13(12(14)15)7-8-16-9-13/h2-6,11H,7-9H2,1H3.
What are the key properties of 2-methylsulfanyl-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one?
2-methylsulfanyl-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one has a molecular weight of 249.33 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-phenyl-7-oxa-2-azaspiro[3.4]octan-3-one is sourced from PubChem (CID 22892987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).