(3aS,6R)-8,8-Dimethyl-4,5,6,7-tetrahydro-3H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide

C10H15NO2SCAS 60886-80-8213.29 g/mol

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SOON
Imine

Properties

Molecular formula
C10H15NO2S
Molar mass
213.29 g/mol
Exact mass
213.0823 Da
logP
1.60Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0
Stereocentres
R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
60886-80-8
SMILES
CC1([C@@H]2CC[C@]13CS(=O)(=O)N=C3C2)C
InChIKey
ZAHOEBNYVSWBBW-GMSGAONNSA-N
InChI
InChI=1S/C10H15NO2S/c1-9(2)7-3-4-10(9)6-14(12,13)11-8(10)5-7/h7H,3-6H2,1-2H3/t7-,10-/m1/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.30 (s, 2H), 2.30 (d, J = 7.0 Hz, 2H), 1.61 (m, J = 7.0 Hz, 1H), 1.61 (m, J = 7.0 Hz, 2H), 1.51 (m, J = 7.0 Hz, 2H), 0.86 (s, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 168.0, 62.8, 57.1, 51.6, 39.9, 35.3, 34.3, 30.3, 19.5.
[M + H]+
[M + H]+ Calcd for C10H16NO2S 214.0896
[M + Na]+
[M + Na]+ Calcd for C10H15NNaO2S 236.0716
[M − H]−
[M − H]− Calcd for C10H14NO2S 212.0751
Elemental analysis
Anal. Calcd for C10H15NO2S: C, 56.31; H, 7.09; N, 6.57; S, 15.03.

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Names and synonyms

1 name
  • (1S)-(-)-Camphorsulfonylimine

Work with (3aS,6R)-8,8-Dimethyl-4,5,6,7-tetrahydro-3H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(1R)-10,10-Dimethyl-3λ[6]-thia-4-azatricyclo[5.2.1.0[1,5]]dec-4-ene-3,3-dione107869-45-4Enantiomer

Similar compounds

Camphor-10-sulfonyl chloride21286-54-447 % similar D-Camphorsulfonic acid3144-16-947 % similar (-)-Camphorsulfonic acid35963-20-347 % similar DL-Camphorsulfonic acid5872-08-247 % similar (1S)-(+)-10-Camphorsulfonamide60933-63-347 % similar (1R)-10-Camphorsulfonamide72597-34-347 % similar Sodium (+)-10-camphorsulfonate21791-94-644 % similar Sodium DL-10-camphorsulfonate34850-66-344 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-N-Butylbenzenesulfonamide1135-00-8 (1S,2S)-2-Amino-1-[4-(methylthio)phenyl]-1,3-propanediol16854-32-3 Methyl 3-amino-5-tert-butylthiophene-2-carboxylate175137-03-8 N-Butylbenzenesulfonamide3622-84-2 4-tert-Butylbenzenesulfonamide6292-59-7 2-(4-Methyl-5-thiazolyl)ethyl butanoate94159-31-6

Elsewhere

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