(1R,6S)-7-methylsulfonyl-7-azabicyclo[4.1.0]hept-3-ene

C7H11NO2S — CID 90482115

IUPAC(1R,6S)-7-methylsulfonyl-7-azabicyclo[4.1.0]hept-3-ene
SMILESCS(=O)(=O)N1[C@@H]2CC=CC[C@@H]21
InChIInChI=1S/C7H11NO2S/c1-11(9,10)8-6-4-2-3-5-7(6)8/h2-3,6-7H,4-5H2,1H3/t6-,7+,8?
InChIKeyXNESMYLIUSVVNS-DHBOJHSNSA-N
MW173.24 g/mol
LogP0.35
Rot. Bonds1

About (1R,6S)-7-methylsulfonyl-7-azabicyclo[4.1.0]hept-3-ene

(1R,6S)-7-methylsulfonyl-7-azabicyclo[4.1.0]hept-3-ene (PubChem CID 90482115) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is (1R,6S)-7-methylsulfonyl-7-azabicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name(1R,6S)-7-methylsulfonyl-7-azabicyclo[4.1.0]hept-3-ene
PubChem CID90482115
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name(1R,6S)-7-methylsulfonyl-7-azabicyclo[4.1.0]hept-3-ene
SMILESCS(=O)(=O)N1[C@@H]2CC=CC[C@@H]21
InChIInChI=1S/C7H11NO2S/c1-11(9,10)8-6-4-2-3-5-7(6)8/h2-3,6-7H,4-5H2,1H3/t6-,7+,8?
InChIKeyXNESMYLIUSVVNS-DHBOJHSNSA-N
XLogP0.35
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-7-methylsulfonyl-7-azabicyclo[4.1.0]hept-3-ene?
The IUPAC name of (1R,6S)-7-methylsulfonyl-7-azabicyclo[4.1.0]hept-3-ene (CID 90482115) is (1R,6S)-7-methylsulfonyl-7-azabicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for (1R,6S)-7-methylsulfonyl-7-azabicyclo[4.1.0]hept-3-ene?
The canonical SMILES for (1R,6S)-7-methylsulfonyl-7-azabicyclo[4.1.0]hept-3-ene is CS(=O)(=O)N1[C@@H]2CC=CC[C@@H]21.
What is the InChIKey of (1R,6S)-7-methylsulfonyl-7-azabicyclo[4.1.0]hept-3-ene?
The InChIKey is XNESMYLIUSVVNS-DHBOJHSNSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-11(9,10)8-6-4-2-3-5-7(6)8/h2-3,6-7H,4-5H2,1H3/t6-,7+,8?.
What are the key properties of (1R,6S)-7-methylsulfonyl-7-azabicyclo[4.1.0]hept-3-ene?
(1R,6S)-7-methylsulfonyl-7-azabicyclo[4.1.0]hept-3-ene has a molecular weight of 173.24 g/mol, XLogP of 0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-7-methylsulfonyl-7-azabicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 90482115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).