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

C9H12O2S2 — CID 10465913

IUPAC(1R,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide
SMILESO=[S@@]1CC[S@](=O)C12C[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C9H12O2S2/c10-12-3-4-13(11)9(12)6-7-1-2-8(9)5-7/h1-2,7-8H,3-6H2/t7-,8+,9?,12-,13+/m1/s1
InChIKeyTUDIRAUWHULGRL-DIIZLBLFSA-N
MW216.33 g/mol
LogP0.79
Rot. Bonds

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

(1R,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide (PubChem CID 10465913) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is (1R,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide.

Molecular Properties

Compound Name(1R,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide
PubChem CID10465913
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Name(1R,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide
SMILESO=[S@@]1CC[S@](=O)C12C[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C9H12O2S2/c10-12-3-4-13(11)9(12)6-7-1-2-8(9)5-7/h1-2,7-8H,3-6H2/t7-,8+,9?,12-,13+/m1/s1
InChIKeyTUDIRAUWHULGRL-DIIZLBLFSA-N
XLogP0.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide with MolForge

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Related Compounds

Spiro[bicyclo[2.2.1]hept-5-ene-2,2'-[1,3]dithiolane]
CID 576303
(1S,2S,6S,7R)-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 15785532
(1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide
CID 15785534
(1S,2S,6R,7R)-3,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide
CID 101238117
(1'R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene]
CID 21668814
5-Ethenylsulfonylbicyclo[2.2.1]hept-2-ene
CID 21271353
5-Methylsulfonylbicyclo[2.2.1]hept-2-ene
CID 101669710
(1R,1'S,3R,4'S)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide
CID 10376025
(1S,4S,5R)-5-[(S)-ethylsulfinyl]bicyclo[2.2.1]hept-2-ene
CID 10654737
(1S,2S,3R,6R,7R)-4,7-dimethyl-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 10823261
(1S,2S,3R,6S,7R)-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 10976506
(1R,2R,3S,6S,7S)-4,7-bis(methylsulfanyl)-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 10979223

Frequently Asked Questions

What is the IUPAC name of (1R,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide?
The IUPAC name of (1R,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide (CID 10465913) is (1R,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide.
What is the SMILES notation for (1R,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide?
The canonical SMILES for (1R,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide is O=[S@@]1CC[S@](=O)C12C[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide?
The InChIKey is TUDIRAUWHULGRL-DIIZLBLFSA-N. The full InChI is InChI=1S/C9H12O2S2/c10-12-3-4-13(11)9(12)6-7-1-2-8(9)5-7/h1-2,7-8H,3-6H2/t7-,8+,9?,12-,13+/m1/s1.
What are the key properties of (1R,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide?
(1R,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide has a molecular weight of 216.33 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1'R,3R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene] 1,3-dioxide is sourced from PubChem (CID 10465913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).