1-(3,5-dichlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexane

C9H9Cl2NS — CID 44561249

IUPAC1-(3,5-dichlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexane
SMILESClc1cc(Cl)c(C23CNCC2C3)s1
InChIInChI=1S/C9H9Cl2NS/c10-6-1-7(11)13-8(6)9-2-5(9)3-12-4-9/h1,5,12H,2-4H2
InChIKeyCSGVNYGGRSSQOB-UHFFFAOYSA-N
MW234.15 g/mol
LogP2.92
Rot. Bonds1

About 1-(3,5-dichlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexane

1-(3,5-dichlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexane (PubChem CID 44561249) has the molecular formula C9H9Cl2NS and a molecular weight of 234.15 g/mol. Its IUPAC name is 1-(3,5-dichlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-(3,5-dichlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexane
PubChem CID44561249
Molecular FormulaC9H9Cl2NS
Molecular Weight234.15 g/mol
Exact Mass232.98
IUPAC Name1-(3,5-dichlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexane
SMILESClc1cc(Cl)c(C23CNCC2C3)s1
InChIInChI=1S/C9H9Cl2NS/c10-6-1-7(11)13-8(6)9-2-5(9)3-12-4-9/h1,5,12H,2-4H2
InChIKeyCSGVNYGGRSSQOB-UHFFFAOYSA-N
XLogP2.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.15
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-(3,5-dichlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexane (CID 44561249) is 1-(3,5-dichlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-(3,5-dichlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-(3,5-dichlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexane is Clc1cc(Cl)c(C23CNCC2C3)s1.
What is the InChIKey of 1-(3,5-dichlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is CSGVNYGGRSSQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NS/c10-6-1-7(11)13-8(6)9-2-5(9)3-12-4-9/h1,5,12H,2-4H2.
What are the key properties of 1-(3,5-dichlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexane?
1-(3,5-dichlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 234.15 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorothiophen-2-yl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 44561249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).