(1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfanylphenyl)propan-1-ol

C17H19Cl2NOS — CID 118675693

IUPAC(1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfanylphenyl)propan-1-ol
SMILESCNC[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1cccc(SC)c1
InChIInChI=1S/C17H19Cl2NOS/c1-20-10-14(11-6-7-15(18)16(19)9-11)17(21)12-4-3-5-13(8-12)22-2/h3-9,14,17,20-21H,10H2,1-2H3/t14-,17+/m1/s1
InChIKeyYDSDFUFLGLKXSJ-PBHICJAKSA-N
MW356.32 g/mol
LogP4.75
Rot. Bonds6

About (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfanylphenyl)propan-1-ol

(1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfanylphenyl)propan-1-ol (PubChem CID 118675693) has the molecular formula C17H19Cl2NOS and a molecular weight of 356.32 g/mol. Its IUPAC name is (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfanylphenyl)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfanylphenyl)propan-1-ol
PubChem CID118675693
Molecular FormulaC17H19Cl2NOS
Molecular Weight356.32 g/mol
Exact Mass355.06
IUPAC Name(1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfanylphenyl)propan-1-ol
SMILESCNC[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1cccc(SC)c1
InChIInChI=1S/C17H19Cl2NOS/c1-20-10-14(11-6-7-15(18)16(19)9-11)17(21)12-4-3-5-13(8-12)22-2/h3-9,14,17,20-21H,10H2,1-2H3/t14-,17+/m1/s1
InChIKeyYDSDFUFLGLKXSJ-PBHICJAKSA-N
XLogP4.75
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfanylphenyl)propan-1-ol?
The IUPAC name of (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfanylphenyl)propan-1-ol (CID 118675693) is (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfanylphenyl)propan-1-ol.
What is the SMILES notation for (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfanylphenyl)propan-1-ol?
The canonical SMILES for (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfanylphenyl)propan-1-ol is CNC[C@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1cccc(SC)c1.
What is the InChIKey of (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfanylphenyl)propan-1-ol?
The InChIKey is YDSDFUFLGLKXSJ-PBHICJAKSA-N. The full InChI is InChI=1S/C17H19Cl2NOS/c1-20-10-14(11-6-7-15(18)16(19)9-11)17(21)12-4-3-5-13(8-12)22-2/h3-9,14,17,20-21H,10H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfanylphenyl)propan-1-ol?
(1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfanylphenyl)propan-1-ol has a molecular weight of 356.32 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfanylphenyl)propan-1-ol is sourced from PubChem (CID 118675693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).