(1R,5S)-3λ6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide

C6H8O2S — CID 12794610

IUPAC(1R,5S)-3λ6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide
SMILESO=S1(=O)C[C@H]2C=C[C@H]2C1
InChIInChI=1S/C6H8O2S/c7-9(8)3-5-1-2-6(5)4-9/h1-2,5-6H,3-4H2/t5-,6+
InChIKeyAOTYWRMIFZIYNX-OLQVQODUSA-N
MW144.19 g/mol
LogP0.22
Rot. Bonds

About (1R,5S)-3λ6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide

(1R,5S)-3λ6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide (PubChem CID 12794610) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is (1R,5S)-3λ6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide.

Molecular Properties

Compound Name(1R,5S)-3λ6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide
PubChem CID12794610
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Name(1R,5S)-3λ6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide
SMILESO=S1(=O)C[C@H]2C=C[C@H]2C1
InChIInChI=1S/C6H8O2S/c7-9(8)3-5-1-2-6(5)4-9/h1-2,5-6H,3-4H2/t5-,6+
InChIKeyAOTYWRMIFZIYNX-OLQVQODUSA-N
XLogP0.22
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 ≤ 50.22
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

3-Ethenyl-1lambda6-thiolane-1,1-dione
CID 90355228
3-Thiabicyclo(3.2.0)hept-6-ene 3,3-dioxide
CID 145030
2-Thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 12845637
5lambda6-Thiaspiro[3.4]oct-7-ene 5,5-dioxide
CID 13795515
1,3,3a,7a-Tetrahydro-2-benzothiophene 2,2-dioxide
CID 85085332
(3AR,7AS)-1,3,3A,7A-Tetrahydro-2-benzothiophene 2,2-dioxide
CID 10012330
3,4-Bis(ethenyl)thiolane 1,1-dioxide
CID 137373407
5-ethyl-5-methyl-2H-thiophene 1,1-dioxide
CID 153779493
(3R)-3-ethenylthiolane 1,1-dioxide
CID 164120597
(3aR,7aR)-1,3,3a,7a-tetrahydro-2-benzothiophene 2,2-dioxide
CID 9989655
2-Propan-2-yl-2,5-dihydrothiophene 1,1-dioxide
CID 13902378
(1R,5R)-3lambda6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide
CID 92256078

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3λ6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide?
The IUPAC name of (1R,5S)-3λ6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide (CID 12794610) is (1R,5S)-3λ6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide.
What is the SMILES notation for (1R,5S)-3λ6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide?
The canonical SMILES for (1R,5S)-3λ6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide is O=S1(=O)C[C@H]2C=C[C@H]2C1.
What is the InChIKey of (1R,5S)-3λ6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide?
The InChIKey is AOTYWRMIFZIYNX-OLQVQODUSA-N. The full InChI is InChI=1S/C6H8O2S/c7-9(8)3-5-1-2-6(5)4-9/h1-2,5-6H,3-4H2/t5-,6+.
What are the key properties of (1R,5S)-3λ6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide?
(1R,5S)-3λ6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide has a molecular weight of 144.19 g/mol, XLogP of 0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3λ6-thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide is sourced from PubChem (CID 12794610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).