5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one

C13H21NO3S — CID 23461753

IUPAC5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one
SMILESCCC1C2(OC2SC)OC(C)(C)N2C(=O)CC12C
InChIInChI=1S/C13H21NO3S/c1-6-8-12(4)7-9(15)14(12)11(2,3)17-13(8)10(16-13)18-5/h8,10H,6-7H2,1-5H3
InChIKeyKXEOVIURLQQNSH-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.19
Rot. Bonds2

About 5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one

5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one (PubChem CID 23461753) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one.

Molecular Properties

Compound Name5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one
PubChem CID23461753
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one
SMILESCCC1C2(OC2SC)OC(C)(C)N2C(=O)CC12C
InChIInChI=1S/C13H21NO3S/c1-6-8-12(4)7-9(15)14(12)11(2,3)17-13(8)10(16-13)18-5/h8,10H,6-7H2,1-5H3
InChIKeyKXEOVIURLQQNSH-UHFFFAOYSA-N
XLogP2.19
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one?
The IUPAC name of 5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one (CID 23461753) is 5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one.
What is the SMILES notation for 5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one?
The canonical SMILES for 5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one is CCC1C2(OC2SC)OC(C)(C)N2C(=O)CC12C.
What is the InChIKey of 5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one?
The InChIKey is KXEOVIURLQQNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-6-8-12(4)7-9(15)14(12)11(2,3)17-13(8)10(16-13)18-5/h8,10H,6-7H2,1-5H3.
What are the key properties of 5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one?
5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one has a molecular weight of 271.38 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one is sourced from PubChem (CID 23461753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).