(1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide

C8H12O2S — CID 13443309

IUPAC(1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
SMILESCC[C@@H]1[C@H]2C=C[C@H](C2)S1(=O)=O
InChIInChI=1S/C8H12O2S/c1-2-8-6-3-4-7(5-6)11(8,9)10/h3-4,6-8H,2,5H2,1H3/t6-,7+,8+/m0/s1
InChIKeyHQFLKKVLICCMAE-XLPZGREQSA-N
MW172.25 g/mol
LogP1.14
Rot. Bonds1

About (1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide

(1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide (PubChem CID 13443309) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is (1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide.

Molecular Properties

Compound Name(1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
PubChem CID13443309
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name(1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
SMILESCC[C@@H]1[C@H]2C=C[C@H](C2)S1(=O)=O
InChIInChI=1S/C8H12O2S/c1-2-8-6-3-4-7(5-6)11(8,9)10/h3-4,6-8H,2,5H2,1H3/t6-,7+,8+/m0/s1
InChIKeyHQFLKKVLICCMAE-XLPZGREQSA-N
XLogP1.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide with MolForge

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Related Compounds

4,7-Methanobenzo(b)thiophene, 2,3,3a,4,7,7a-hexahydro-1,1-dioxide, (3aalpha,4alpha,7alpha,7aalpha)-
CID 145259
2,3,3a,4,7,7a-Hexahydro-1-benzothiophene 1,1-dioxide
CID 145271
2-Thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 12845637
(1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene
CID 15506632
(3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
CID 11816692
3-Ethyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429915
(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
(2R,6S)-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 21122530
(3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
CID 101190092
Exo-7-methylsulfonylbicyclo[4.1.0]hept-2-ene
CID 129743623
trans-2-Vinyl-5-propenyl 3-methylsulfolane
CID 129811261

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide?
The IUPAC name of (1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide (CID 13443309) is (1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide.
What is the SMILES notation for (1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide?
The canonical SMILES for (1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide is CC[C@@H]1[C@H]2C=C[C@H](C2)S1(=O)=O.
What is the InChIKey of (1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide?
The InChIKey is HQFLKKVLICCMAE-XLPZGREQSA-N. The full InChI is InChI=1S/C8H12O2S/c1-2-8-6-3-4-7(5-6)11(8,9)10/h3-4,6-8H,2,5H2,1H3/t6-,7+,8+/m0/s1.
What are the key properties of (1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide?
(1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide has a molecular weight of 172.25 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide is sourced from PubChem (CID 13443309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).