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

C13H15Cl2NS — CID 45380181

IUPAC(1S,5S,6S)-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+/m0/s1
InChIKeyUJQCJTWDIZLQBH-OUJBWJOFSA-N
MW288.24 g/mol
LogP3.44
Rot. Bonds3

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

(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 45380181) has the molecular formula C13H15Cl2NS and a molecular weight of 288.24 g/mol. Its IUPAC name is (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID45380181
Molecular FormulaC13H15Cl2NS
Molecular Weight288.24 g/mol
Exact Mass287.03
IUPAC Name(1S,5S,6S)-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+/m0/s1
InChIKeyUJQCJTWDIZLQBH-OUJBWJOFSA-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

Analyze (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

Amitifadine
CID 11658655
3-Azabicyclo(3.1.0)hexane, 1-(3,4-dichlorophenyl)-, hydrochloride
CID 11680542
1-(3,4-Dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 9795276
(1R,5S,6S)-1-(3,4-dichlorophenyl)-6-propyl-3-azabicyclo[3.1.0]hexane
CID 45380183
(1S,5R)-1-(3,4-Dichlorophenyl)-3-azabicyclo(3.1.0)hexane
CID 11637190
(1S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 16113210
(1R,6S)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane
CID 24802846
Dov-21947;EB-1010
CID 24867041
1-[(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N,N-dimethylmethanamine
CID 45380180
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane
CID 45380182
4-[1-(3,4-Dichlorophenyl)-2-methylsulfanylethyl]piperidine;hydrochloride
CID 71727758
4-[1-(3,4-Dichlorophenyl)-2-ethylsulfanylethyl]piperidine;hydrochloride
CID 71727760

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane (CID 45380181) is (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5S,6S)-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 (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is UJQCJTWDIZLQBH-OUJBWJOFSA-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+/m0/s1.
What are the key properties of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane?
(1S,5S,6S)-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 (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 45380181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).