1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone

C12H19NO3S — CID 22336195

IUPAC1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone
SMILESCC(=O)N1C2(CC3CCC2(C)C3(C)C)S1(=O)=O
InChIInChI=1S/C12H19NO3S/c1-8(14)13-12(17(13,15)16)7-9-5-6-11(12,4)10(9,2)3/h9H,5-7H2,1-4H3
InChIKeyRZZFZASXERWLKF-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.72
Rot. Bonds

About 1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone

1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone (PubChem CID 22336195) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone.

Molecular Properties

Compound Name1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone
PubChem CID22336195
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone
SMILESCC(=O)N1C2(CC3CCC2(C)C3(C)C)S1(=O)=O
InChIInChI=1S/C12H19NO3S/c1-8(14)13-12(17(13,15)16)7-9-5-6-11(12,4)10(9,2)3/h9H,5-7H2,1-4H3
InChIKeyRZZFZASXERWLKF-UHFFFAOYSA-N
XLogP1.72
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone?
The IUPAC name of 1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone (CID 22336195) is 1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone.
What is the SMILES notation for 1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone?
The canonical SMILES for 1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone is CC(=O)N1C2(CC3CCC2(C)C3(C)C)S1(=O)=O.
What is the InChIKey of 1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone?
The InChIKey is RZZFZASXERWLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-8(14)13-12(17(13,15)16)7-9-5-6-11(12,4)10(9,2)3/h9H,5-7H2,1-4H3.
What are the key properties of 1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone?
1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone has a molecular weight of 257.35 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone is sourced from PubChem (CID 22336195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).