ethyl bicyclo[2.2.1]hept-5-ene-2-sulfinate

C9H14O2S — CID 89339656

IUPACethyl bicyclo[2.2.1]hept-5-ene-2-sulfinate
SMILESCCOS(=O)C1CC2C=CC1C2
InChIInChI=1S/C9H14O2S/c1-2-11-12(10)9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3
InChIKeyPTDULLLYYGNSEV-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.65
Rot. Bonds3

About ethyl bicyclo[2.2.1]hept-5-ene-2-sulfinate

ethyl bicyclo[2.2.1]hept-5-ene-2-sulfinate (PubChem CID 89339656) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is ethyl bicyclo[2.2.1]hept-5-ene-2-sulfinate.

Molecular Properties

Compound Nameethyl bicyclo[2.2.1]hept-5-ene-2-sulfinate
PubChem CID89339656
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Nameethyl bicyclo[2.2.1]hept-5-ene-2-sulfinate
SMILESCCOS(=O)C1CC2C=CC1C2
InChIInChI=1S/C9H14O2S/c1-2-11-12(10)9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3
InChIKeyPTDULLLYYGNSEV-UHFFFAOYSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.65
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

Methyl Bicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 20768639
ethyl 4-methyl-2-[(E)-3-[3-[(E)-prop-1-enyl]cyclopentyl]prop-1-enyl]cyclopentane-1-sulfonate
CID 57704033
ethyl 4-methyl-2-[(E)-prop-1-enyl]cyclopentane-1-sulfonate
CID 57704034
Ethyl bicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 57704037
Ethyl 2-bicyclo[2.2.1]hept-5-enylmethanesulfonate
CID 57704044
Methyl bicyclo[2.2.1]hept-2-ene-1-sulfonate
CID 87290811
ethyl 2-[(Z)-prop-1-enyl]cyclopentane-1-sulfonate
CID 89339659
5-Methylsulfonylbicyclo[2.2.1]hept-2-ene
CID 101669710
Butyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate
CID 141400958
Ethyl 1-bicyclo[2.2.1]hept-2-enylmethanesulfonate
CID 141400959
2-Bicyclo[2.2.1]hept-5-enyl-ethoxy-dimethyl-lambda4-sulfane
CID 145052178
Bicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 154007110

Frequently Asked Questions

What is the IUPAC name of ethyl bicyclo[2.2.1]hept-5-ene-2-sulfinate?
The IUPAC name of ethyl bicyclo[2.2.1]hept-5-ene-2-sulfinate (CID 89339656) is ethyl bicyclo[2.2.1]hept-5-ene-2-sulfinate.
What is the SMILES notation for ethyl bicyclo[2.2.1]hept-5-ene-2-sulfinate?
The canonical SMILES for ethyl bicyclo[2.2.1]hept-5-ene-2-sulfinate is CCOS(=O)C1CC2C=CC1C2.
What is the InChIKey of ethyl bicyclo[2.2.1]hept-5-ene-2-sulfinate?
The InChIKey is PTDULLLYYGNSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-2-11-12(10)9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of ethyl bicyclo[2.2.1]hept-5-ene-2-sulfinate?
ethyl bicyclo[2.2.1]hept-5-ene-2-sulfinate has a molecular weight of 186.28 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl bicyclo[2.2.1]hept-5-ene-2-sulfinate is sourced from PubChem (CID 89339656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).