(1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide

C12H10O3S2 — CID 122411370

IUPAC(1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide
SMILESO=[S@@]1c2ccccc2[S@@](=O)C12C[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C12H10O3S2/c13-16-9-3-1-2-4-10(9)17(14)12(16)7-8-5-6-11(12)15-8/h1-6,8,11H,7H2/t8-,11+,16-,17-/m1/s1
InChIKeyQVIBIOXYRSMVPR-XBCHJWBWSA-N
MW266.34 g/mol
LogP1.34
Rot. Bonds

About (1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide

(1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide (PubChem CID 122411370) has the molecular formula C12H10O3S2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide.

Molecular Properties

Compound Name(1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide
PubChem CID122411370
Molecular FormulaC12H10O3S2
Molecular Weight266.34 g/mol
Exact Mass266.01
IUPAC Name(1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide
SMILESO=[S@@]1c2ccccc2[S@@](=O)C12C[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C12H10O3S2/c13-16-9-3-1-2-4-10(9)17(14)12(16)7-8-5-6-11(12)15-8/h1-6,8,11H,7H2/t8-,11+,16-,17-/m1/s1
InChIKeyQVIBIOXYRSMVPR-XBCHJWBWSA-N
XLogP1.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide with MolForge

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Related Compounds

(1S,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide
CID 122405491
(1S,1'R,3R,5'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-8-oxabicyclo[3.2.1]oct-3-ene]-2'-one
CID 122412201
(1R,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 55288942
(1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane
CID 10870308
(1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one
CID 102124261
3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171965109
1-iodotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 139903095
dibenzothiophene 5-oxide
CID 13898
8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
CID 87081194
[1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropyl]sulfonylbenzene
CID 122208595
6-(benzenesulfonyl)-2-oxaspiro[3.3]heptane
CID 86685334
(2R)-2-phenyl-1-oxa-4λ4,8λ4-dithiaspiro[2.5]octane 4,8-dioxide
CID 10706239

Frequently Asked Questions

What is the IUPAC name of (1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide?
The IUPAC name of (1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide (CID 122411370) is (1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide.
What is the SMILES notation for (1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide?
The canonical SMILES for (1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide is O=[S@@]1c2ccccc2[S@@](=O)C12C[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide?
The InChIKey is QVIBIOXYRSMVPR-XBCHJWBWSA-N. The full InChI is InChI=1S/C12H10O3S2/c13-16-9-3-1-2-4-10(9)17(14)12(16)7-8-5-6-11(12)15-8/h1-6,8,11H,7H2/t8-,11+,16-,17-/m1/s1.
What are the key properties of (1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide?
(1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide has a molecular weight of 266.34 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1'S,3S,4'S)-spiro[1λ4,3λ4-benzodithiole-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide is sourced from PubChem (CID 122411370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).