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

C8H10O3S2 — CID 122405491

IUPAC(1S,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide
SMILESO=[S@]1CC[S@](=O)C12C[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C8H10O3S2/c9-12-3-4-13(10)8(12)5-6-1-2-7(8)11-6/h1-2,6-7H,3-5H2/t6-,7+,12-,13-/m0/s1
InChIKeyGYQYIJWEWWZDTI-JVQMOBQVSA-N
MW218.30 g/mol
LogP-0.08
Rot. Bonds

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

(1S,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide (PubChem CID 122405491) has the molecular formula C8H10O3S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (1S,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide.

Molecular Properties

Compound Name(1S,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide
PubChem CID122405491
Molecular FormulaC8H10O3S2
Molecular Weight218.30 g/mol
Exact Mass218.01
IUPAC Name(1S,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide
SMILESO=[S@]1CC[S@](=O)C12C[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C8H10O3S2/c9-12-3-4-13(10)8(12)5-6-1-2-7(8)11-6/h1-2,6-7H,3-5H2/t6-,7+,12-,13-/m0/s1
InChIKeyGYQYIJWEWWZDTI-JVQMOBQVSA-N
XLogP-0.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(1'R,4'R)-1,3-dioxospiro[1,3-dithiolane-2,7'-2-oxabicyclo[2.2.2]oct-5-ene]-3'-one
CID 102124261
(1R,5S)-2,2,3-trimethoxy-8-oxabicyclo[3.2.1]oct-6-ene-3-carbaldehyde
CID 101360974
(1R,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 55288942
methyl (1R,2R,4R)-2-fluoro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 90383829
tert-butyl (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate
CID 22619006
ethyl (3S)-3-(2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxypropanoate
CID 134965097
8-oxatetracyclo[3.2.1.12,4.02,4]non-6-ene
CID 15469455
3-tert-butyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 76587625
(4S)-7-oxabicyclo[2.2.1]hept-2-ene
CID 149332288
(1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 101159985

Frequently Asked Questions

What is the IUPAC name of (1S,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide?
The IUPAC name of (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) is (1S,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide.
What is the SMILES notation for (1S,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide?
The canonical SMILES for (1S,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide is O=[S@]1CC[S@](=O)C12C[C@@H]1C=C[C@H]2O1.
What is the InChIKey of (1S,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide?
The InChIKey is GYQYIJWEWWZDTI-JVQMOBQVSA-N. The full InChI is InChI=1S/C8H10O3S2/c9-12-3-4-13(10)8(12)5-6-1-2-7(8)11-6/h1-2,6-7H,3-5H2/t6-,7+,12-,13-/m0/s1.
What are the key properties of (1S,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide?
(1S,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide has a molecular weight of 218.30 g/mol, XLogP of -0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-7-oxabicyclo[2.2.1]hept-2-ene] 1,3-dioxide is sourced from PubChem (CID 122405491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).