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

C12H19NO3S — CID 19993954

IUPAC5-ethyl-2,2-dimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one
SMILESCCC1C2CC(=O)N2C(C)(C)OC12OC2SC
InChIInChI=1S/C12H19NO3S/c1-5-7-8-6-9(14)13(8)11(2,3)16-12(7)10(15-12)17-4/h7-8,10H,5-6H2,1-4H3
InChIKeyKEYKKIMUCWWMEH-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.80
Rot. Bonds2

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

5-ethyl-2,2-dimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one (PubChem CID 19993954) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 5-ethyl-2,2-dimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one.

Molecular Properties

Compound Name5-ethyl-2,2-dimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one
PubChem CID19993954
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name5-ethyl-2,2-dimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one
SMILESCCC1C2CC(=O)N2C(C)(C)OC12OC2SC
InChIInChI=1S/C12H19NO3S/c1-5-7-8-6-9(14)13(8)11(2,3)16-12(7)10(15-12)17-4/h7-8,10H,5-6H2,1-4H3
InChIKeyKEYKKIMUCWWMEH-UHFFFAOYSA-N
XLogP1.80
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.80
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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Related Compounds

5-ethyl-2,2,6-trimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one
CID 23461753
(7R,7aS)-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414083
(2S)-9-methoxy-6,6-dimethyl-7-oxa-5-azatricyclo[6.4.0.02,5]dodecan-4-one
CID 15297916
5,5-dimethyl-4-oxa-6-azatricyclo[6.1.1.02,6]decan-7-one
CID 123234429
(6S,7aS)-6-ethyl-6-fluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414398
(7R,7aS)-7-ethyl-3,3-dimethyl-5-methylidene-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 139386201
(1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 101222982
(7S,7aS)-6-azido-7-ethyl-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414256
3,4-bis(methylsulfanyl)piperazine-2,6-dione
CID 90109769
1-(fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 139393627
(3R,7S,7aS)-7-(2-aminophenyl)sulfanyl-3-ethyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 11130113
1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one
CID 134297864

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,2-dimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one?
The IUPAC name of 5-ethyl-2,2-dimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one (CID 19993954) is 5-ethyl-2,2-dimethyl-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-dimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one?
The canonical SMILES for 5-ethyl-2,2-dimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one is CCC1C2CC(=O)N2C(C)(C)OC12OC2SC.
What is the InChIKey of 5-ethyl-2,2-dimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one?
The InChIKey is KEYKKIMUCWWMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-5-7-8-6-9(14)13(8)11(2,3)16-12(7)10(15-12)17-4/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 5-ethyl-2,2-dimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one?
5-ethyl-2,2-dimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one has a molecular weight of 257.35 g/mol, XLogP of 1.80, 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-dimethyl-3'-methylsulfanylspiro[3-oxa-1-azabicyclo[4.2.0]octane-4,2'-oxirane]-8-one is sourced from PubChem (CID 19993954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).