1-(1-benzothiophen-3-yl)-3-azabicyclo[3.1.0]hexane

C13H13NS — CID 44561206

IUPAC1-(1-benzothiophen-3-yl)-3-azabicyclo[3.1.0]hexane
SMILESc1ccc2c(C34CNCC3C4)csc2c1
InChIInChI=1S/C13H13NS/c1-2-4-12-10(3-1)11(7-15-12)13-5-9(13)6-14-8-13/h1-4,7,9,14H,5-6,8H2
InChIKeyCVKIZIXEUIAXRN-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.76
Rot. Bonds1

About 1-(1-benzothiophen-3-yl)-3-azabicyclo[3.1.0]hexane

1-(1-benzothiophen-3-yl)-3-azabicyclo[3.1.0]hexane (PubChem CID 44561206) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-azabicyclo[3.1.0]hexane
PubChem CID44561206
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name1-(1-benzothiophen-3-yl)-3-azabicyclo[3.1.0]hexane
SMILESc1ccc2c(C34CNCC3C4)csc2c1
InChIInChI=1S/C13H13NS/c1-2-4-12-10(3-1)11(7-15-12)13-5-9(13)6-14-8-13/h1-4,7,9,14H,5-6,8H2
InChIKeyCVKIZIXEUIAXRN-UHFFFAOYSA-N
XLogP2.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-azabicyclo[3.1.0]hexane (CID 44561206) is 1-(1-benzothiophen-3-yl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-azabicyclo[3.1.0]hexane is c1ccc2c(C34CNCC3C4)csc2c1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is CVKIZIXEUIAXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c1-2-4-12-10(3-1)11(7-15-12)13-5-9(13)6-14-8-13/h1-4,7,9,14H,5-6,8H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-azabicyclo[3.1.0]hexane?
1-(1-benzothiophen-3-yl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 215.32 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 44561206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).