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

C13H16Cl3NS — CID 68571207

IUPAC(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCSC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C13H15Cl2NS.ClH/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;1H/t9-,10-,13+;/m1./s1
InChIKeyGBBGRCPTACSXBZ-AXEHPHFNSA-N
MW324.70 g/mol
LogP3.87
Rot. Bonds3

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

(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 68571207) has the molecular formula C13H16Cl3NS and a molecular weight of 324.70 g/mol. Its IUPAC name is (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

Compound Name(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
PubChem CID68571207
Molecular FormulaC13H16Cl3NS
Molecular Weight324.70 g/mol
Exact Mass323.01
IUPAC Name(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCSC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C13H15Cl2NS.ClH/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;1H/t9-,10-,13+;/m1./s1
InChIKeyGBBGRCPTACSXBZ-AXEHPHFNSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.70
LogP ≤ 53.87
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;hydrochloride?
The IUPAC name of (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 68571207) is (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride.
What is the SMILES notation for (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The canonical SMILES for (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride is CSC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride?
The InChIKey is GBBGRCPTACSXBZ-AXEHPHFNSA-N. The full InChI is InChI=1S/C13H15Cl2NS.ClH/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;1H/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;hydrochloride?
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 324.70 g/mol, XLogP of 3.87, 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;hydrochloride is sourced from PubChem (CID 68571207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).