2-[3-(2-ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid

C16H22N2O6S — CID 90679734

IUPAC2-[3-(2-ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid
SMILESCCSCCNCC(O)COc1ccccc1C#N.O=C(O)C(=O)O
InChIInChI=1S/C14H20N2O2S.C2H2O4/c1-2-19-8-7-16-10-13(17)11-18-14-6-4-3-5-12(14)9-15;3-1(4)2(5)6/h3-6,13,16-17H,2,7-8,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeySJWDOLIOPMSFIT-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.80
Rot. Bonds9

About 2-[3-(2-ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid

2-[3-(2-ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid (PubChem CID 90679734) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[3-(2-ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid.

Molecular Properties

Compound Name2-[3-(2-ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid
PubChem CID90679734
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name2-[3-(2-ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid
SMILESCCSCCNCC(O)COc1ccccc1C#N.O=C(O)C(=O)O
InChIInChI=1S/C14H20N2O2S.C2H2O4/c1-2-19-8-7-16-10-13(17)11-18-14-6-4-3-5-12(14)9-15;3-1(4)2(5)6/h3-6,13,16-17H,2,7-8,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeySJWDOLIOPMSFIT-UHFFFAOYSA-N
XLogP0.80
TPSA139.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid?
The IUPAC name of 2-[3-(2-ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid (CID 90679734) is 2-[3-(2-ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid.
What is the SMILES notation for 2-[3-(2-ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid?
The canonical SMILES for 2-[3-(2-ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid is CCSCCNCC(O)COc1ccccc1C#N.O=C(O)C(=O)O.
What is the InChIKey of 2-[3-(2-ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid?
The InChIKey is SJWDOLIOPMSFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S.C2H2O4/c1-2-19-8-7-16-10-13(17)11-18-14-6-4-3-5-12(14)9-15;3-1(4)2(5)6/h3-6,13,16-17H,2,7-8,10-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-[3-(2-ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid?
2-[3-(2-ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid has a molecular weight of 370.43 g/mol, XLogP of 0.80, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethylsulfanylethylamino)-2-hydroxypropoxy]benzonitrile;oxalic acid is sourced from PubChem (CID 90679734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).