5-[methyl(sulfino)amino]bicyclo[2.2.1]hept-2-ene

C8H13NO2S — CID 88977941

IUPAC5-[methyl(sulfino)amino]bicyclo[2.2.1]hept-2-ene
SMILESCN(C1CC2C=CC1C2)S(=O)O
InChIInChI=1S/C8H13NO2S/c1-9(12(10)11)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3,(H,10,11)
InChIKeyQJPVINQWPJYTHT-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.02
Rot. Bonds2

About 5-[methyl(sulfino)amino]bicyclo[2.2.1]hept-2-ene

5-[methyl(sulfino)amino]bicyclo[2.2.1]hept-2-ene (PubChem CID 88977941) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 5-[methyl(sulfino)amino]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[methyl(sulfino)amino]bicyclo[2.2.1]hept-2-ene
PubChem CID88977941
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name5-[methyl(sulfino)amino]bicyclo[2.2.1]hept-2-ene
SMILESCN(C1CC2C=CC1C2)S(=O)O
InChIInChI=1S/C8H13NO2S/c1-9(12(10)11)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3,(H,10,11)
InChIKeyQJPVINQWPJYTHT-UHFFFAOYSA-N
XLogP1.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl(sulfino)amino]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[methyl(sulfino)amino]bicyclo[2.2.1]hept-2-ene (CID 88977941) is 5-[methyl(sulfino)amino]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[methyl(sulfino)amino]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[methyl(sulfino)amino]bicyclo[2.2.1]hept-2-ene is CN(C1CC2C=CC1C2)S(=O)O.
What is the InChIKey of 5-[methyl(sulfino)amino]bicyclo[2.2.1]hept-2-ene?
The InChIKey is QJPVINQWPJYTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-9(12(10)11)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3,(H,10,11).
What are the key properties of 5-[methyl(sulfino)amino]bicyclo[2.2.1]hept-2-ene?
5-[methyl(sulfino)amino]bicyclo[2.2.1]hept-2-ene has a molecular weight of 187.26 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(sulfino)amino]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 88977941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).