2λ6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide

C6H8O2S — CID 12845637

IUPAC2λ6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
SMILESO=S1(=O)CC2C=CC1C2
InChIInChI=1S/C6H8O2S/c7-9(8)4-5-1-2-6(9)3-5/h1-2,5-6H,3-4H2
InChIKeyGIJWABVHSGFPNU-UHFFFAOYSA-N
MW144.19 g/mol
LogP0.36
Rot. Bonds

About 2λ6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide

2λ6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide (PubChem CID 12845637) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is 2λ6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide.

Molecular Properties

Compound Name2λ6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
PubChem CID12845637
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Name2λ6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
SMILESO=S1(=O)CC2C=CC1C2
InChIInChI=1S/C6H8O2S/c7-9(8)4-5-1-2-6(9)3-5/h1-2,5-6H,3-4H2
InChIKeyGIJWABVHSGFPNU-UHFFFAOYSA-N
XLogP0.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,3a,4,7,7a-Hexahydro-1-benzothiophene 1,1-dioxide
CID 145271
3-Thiabicyclo(3.2.0)hept-6-ene 3,3-dioxide
CID 145030
cis-3-Thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide
CID 12794610
5lambda6-Thiaspiro[3.4]oct-7-ene 5,5-dioxide
CID 13795515
(1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide
CID 15785534
(3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
CID 101190092
trans-2-Vinyl-5-propenyl 3-methylsulfolane
CID 129811261
1,3,3a,4,7,7a-Hexahydro-2-benzothiophene 2,2-dioxide
CID 145258
(3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
CID 1380503
(1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 13443309
(1R,4S)-2-methylsulfonylbicyclo[2.2.1]hepta-2,5-diene
CID 15506622
(1S,3S,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 15940007

Frequently Asked Questions

What is the IUPAC name of 2λ6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide?
The IUPAC name of 2λ6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide (CID 12845637) is 2λ6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide.
What is the SMILES notation for 2λ6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide?
The canonical SMILES for 2λ6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide is O=S1(=O)CC2C=CC1C2.
What is the InChIKey of 2λ6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide?
The InChIKey is GIJWABVHSGFPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S/c7-9(8)4-5-1-2-6(9)3-5/h1-2,5-6H,3-4H2.
What are the key properties of 2λ6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide?
2λ6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide has a molecular weight of 144.19 g/mol, XLogP of 0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2λ6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide is sourced from PubChem (CID 12845637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).