(1S,6R)-3-methylsulfonyl-7-oxa-3-azabicyclo[4.1.0]heptane

C6H11NO3S — CID 58777655

IUPAC(1S,6R)-3-methylsulfonyl-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESCS(=O)(=O)N1CC[C@H]2O[C@H]2C1
InChIInChI=1S/C6H11NO3S/c1-11(8,9)7-3-2-5-6(4-7)10-5/h5-6H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyLEKAQIKGOSYEKU-RITPCOANSA-N
MW177.22 g/mol
LogP-0.58
Rot. Bonds1

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

(1S,6R)-3-methylsulfonyl-7-oxa-3-azabicyclo[4.1.0]heptane (PubChem CID 58777655) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is (1S,6R)-3-methylsulfonyl-7-oxa-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6R)-3-methylsulfonyl-7-oxa-3-azabicyclo[4.1.0]heptane
PubChem CID58777655
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name(1S,6R)-3-methylsulfonyl-7-oxa-3-azabicyclo[4.1.0]heptane
SMILESCS(=O)(=O)N1CC[C@H]2O[C@H]2C1
InChIInChI=1S/C6H11NO3S/c1-11(8,9)7-3-2-5-6(4-7)10-5/h5-6H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyLEKAQIKGOSYEKU-RITPCOANSA-N
XLogP-0.58
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-methylsulfonyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1S,6R)-3-methylsulfonyl-7-oxa-3-azabicyclo[4.1.0]heptane (CID 58777655) is (1S,6R)-3-methylsulfonyl-7-oxa-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6R)-3-methylsulfonyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6R)-3-methylsulfonyl-7-oxa-3-azabicyclo[4.1.0]heptane is CS(=O)(=O)N1CC[C@H]2O[C@H]2C1.
What is the InChIKey of (1S,6R)-3-methylsulfonyl-7-oxa-3-azabicyclo[4.1.0]heptane?
The InChIKey is LEKAQIKGOSYEKU-RITPCOANSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-11(8,9)7-3-2-5-6(4-7)10-5/h5-6H,2-4H2,1H3/t5-,6+/m1/s1.
What are the key properties of (1S,6R)-3-methylsulfonyl-7-oxa-3-azabicyclo[4.1.0]heptane?
(1S,6R)-3-methylsulfonyl-7-oxa-3-azabicyclo[4.1.0]heptane has a molecular weight of 177.22 g/mol, XLogP of -0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-methylsulfonyl-7-oxa-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 58777655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).