4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile

C36H56N4O6S2 — CID 67918663

IUPAC4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESCCCS(=O)CCCN(CC)CC(O)COc1ccc(C#N)cc1.CCC[S@](=O)CCCN(CC)C[C@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/2C18H28N2O3S/c2*1-3-11-24(22)12-5-10-20(4-2)14-17(21)15-23-18-8-6-16(13-19)7-9-18/h2*6-9,17,21H,3-5,10-12,14-15H2,1-2H3/t17-,24-;/m0./s1
InChIKeyYWRHTBFDHNUQIJ-PCGCYPFDSA-N
MW705.00 g/mol
LogP4.34
Rot. Bonds24

About 4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile

4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile (PubChem CID 67918663) has the molecular formula C36H56N4O6S2 and a molecular weight of 705.00 g/mol. Its IUPAC name is 4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile
PubChem CID67918663
Molecular FormulaC36H56N4O6S2
Molecular Weight705.00 g/mol
Exact Mass704.36
IUPAC Name4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESCCCS(=O)CCCN(CC)CC(O)COc1ccc(C#N)cc1.CCC[S@](=O)CCCN(CC)C[C@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/2C18H28N2O3S/c2*1-3-11-24(22)12-5-10-20(4-2)14-17(21)15-23-18-8-6-16(13-19)7-9-18/h2*6-9,17,21H,3-5,10-12,14-15H2,1-2H3/t17-,24-;/m0./s1
InChIKeyYWRHTBFDHNUQIJ-PCGCYPFDSA-N
XLogP4.34
TPSA147.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.00
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile
CID 54554628
4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032
4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile
CID 15158836
4-(2-propylsulfinylethoxy)benzonitrile
CID 64689863
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
1-[4-(aminomethyl)phenoxy]-3-[butyl(ethyl)amino]propan-2-ol
CID 43253651
2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 42926027
4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile
CID 107199656
1-[ethyl(3-propylsulfanylpropyl)amino]-3-(4-nitrophenoxy)propan-2-ol
CID 70388464
4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622
1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile
CID 70074611
(2R)-1-(4-bromophenoxy)-3-(diethylamino)propan-2-ol
CID 26961688

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile (CID 67918663) is 4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile is CCCS(=O)CCCN(CC)CC(O)COc1ccc(C#N)cc1.CCC[S@](=O)CCCN(CC)C[C@H](O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is YWRHTBFDHNUQIJ-PCGCYPFDSA-N. The full InChI is InChI=1S/2C18H28N2O3S/c2*1-3-11-24(22)12-5-10-20(4-2)14-17(21)15-23-18-8-6-16(13-19)7-9-18/h2*6-9,17,21H,3-5,10-12,14-15H2,1-2H3/t17-,24-;/m0./s1.
What are the key properties of 4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile?
4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 705.00 g/mol, XLogP of 4.34, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[ethyl-[3-[(S)-propylsulfinyl]propyl]amino]-2-hydroxypropoxy]benzonitrile;4-[3-[ethyl(3-propylsulfinylpropyl)amino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 67918663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).