7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one

C12H18O3S — CID 135057080

IUPAC7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one
SMILESC[C@@H]1C(C23CCC(CC2=O)C3(C)C)S1(=O)=O
InChIInChI=1S/C12H18O3S/c1-7-10(16(7,14)15)12-5-4-8(6-9(12)13)11(12,2)3/h7-8,10H,4-6H2,1-3H3/t7-,8?,10?,12?/m1/s1
InChIKeyLJQYWPXATDYIJL-DWRIXMKXSA-N
MW242.34 g/mol
LogP1.57
Rot. Bonds1

About 7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one (PubChem CID 135057080) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one
PubChem CID135057080
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one
SMILESC[C@@H]1C(C23CCC(CC2=O)C3(C)C)S1(=O)=O
InChIInChI=1S/C12H18O3S/c1-7-10(16(7,14)15)12-5-4-8(6-9(12)13)11(12,2)3/h7-8,10H,4-6H2,1-3H3/t7-,8?,10?,12?/m1/s1
InChIKeyLJQYWPXATDYIJL-DWRIXMKXSA-N
XLogP1.57
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

D-Camphorsulfonic Acid
CID 65617
Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-
CID 18462
Sodium camphorsulfonate
CID 23692755
10-Camphorsulfonyl chloride
CID 265799
Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, sodium salt (1:1)
CID 23686666
Camphor-10-sulfonyl chloride
CID 88856
Camphorsulfonic acid, (-)-
CID 5771688
(1S)-(+)-Camphor-10-sulphonic acid
CID 218580
(R)-camphorsulfonic acid
CID 131278
10-Bornanesulfonamide, 2-oxo-, (+-)-
CID 573110
((1R,4S)-7,7-Dimethyl-2-oxobicyclo(2.2.1)heptan-1-yl)methanesulfonyl chloride
CID 9816396
((4S,1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptyl)methanesulfonamide
CID 23308111

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one (CID 135057080) is 7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one is C[C@@H]1C(C23CCC(CC2=O)C3(C)C)S1(=O)=O.
What is the InChIKey of 7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is LJQYWPXATDYIJL-DWRIXMKXSA-N. The full InChI is InChI=1S/C12H18O3S/c1-7-10(16(7,14)15)12-5-4-8(6-9(12)13)11(12,2)3/h7-8,10H,4-6H2,1-3H3/t7-,8?,10?,12?/m1/s1.
What are the key properties of 7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 242.34 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-[(2R,3R)-3-methyl-1,1-dioxothiiran-2-yl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 135057080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).