3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine

C13H17NOS — CID 166097158

IUPAC3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine
SMILESC1NCC2CC12.c1ccc2c(c1)OCCS2
InChIInChI=1S/C8H8OS.C5H9N/c1-2-4-8-7(3-1)9-5-6-10-8;1-4-2-6-3-5(1)4/h1-4H,5-6H2;4-6H,1-3H2
InChIKeyWEQHMCZIHLISHU-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.40
Rot. Bonds

About 3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine

3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine (PubChem CID 166097158) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine
PubChem CID166097158
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine
SMILESC1NCC2CC12.c1ccc2c(c1)OCCS2
InChIInChI=1S/C8H8OS.C5H9N/c1-2-4-8-7(3-1)9-5-6-10-8;1-4-2-6-3-5(1)4/h1-4H,5-6H2;4-6H,1-3H2
InChIKeyWEQHMCZIHLISHU-UHFFFAOYSA-N
XLogP2.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine?
The IUPAC name of 3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine (CID 166097158) is 3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine?
The canonical SMILES for 3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine is C1NCC2CC12.c1ccc2c(c1)OCCS2.
What is the InChIKey of 3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine?
The InChIKey is WEQHMCZIHLISHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS.C5H9N/c1-2-4-8-7(3-1)9-5-6-10-8;1-4-2-6-3-5(1)4/h1-4H,5-6H2;4-6H,1-3H2.
What are the key properties of 3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine?
3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine has a molecular weight of 235.35 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 166097158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).