(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane

C13H15Cl2NS — CID 45380182

IUPAC(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane
SMILESCSC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NS/c1-17-6-10-9-5-16-7-13(9,10)8-2-3-11(14)12(15)4-8/h2-4,9-10,16H,5-7H2,1H3/t9-,10-,13+/m1/s1
InChIKeyUJQCJTWDIZLQBH-BREBYQMCSA-N
MW288.24 g/mol
LogP3.44
Rot. Bonds3

About (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane

(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 45380182) has the molecular formula C13H15Cl2NS and a molecular weight of 288.24 g/mol. Its IUPAC name is (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID45380182
Molecular FormulaC13H15Cl2NS
Molecular Weight288.24 g/mol
Exact Mass287.03
IUPAC Name(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane
SMILESCSC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NS/c1-17-6-10-9-5-16-7-13(9,10)8-2-3-11(14)12(15)4-8/h2-4,9-10,16H,5-7H2,1H3/t9-,10-,13+/m1/s1
InChIKeyUJQCJTWDIZLQBH-BREBYQMCSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane (CID 45380182) is (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane is CSC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is UJQCJTWDIZLQBH-BREBYQMCSA-N. The full InChI is InChI=1S/C13H15Cl2NS/c1-17-6-10-9-5-16-7-13(9,10)8-2-3-11(14)12(15)4-8/h2-4,9-10,16H,5-7H2,1H3/t9-,10-,13+/m1/s1.
What are the key properties of (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane?
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 288.24 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 45380182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).