2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile

C14H20N2OS2 — CID 106246025

IUPAC2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
SMILESCCSc1cccc(NCC(C)(O)CSC)c1C#N
InChIInChI=1S/C14H20N2OS2/c1-4-19-13-7-5-6-12(11(13)8-15)16-9-14(2,17)10-18-3/h5-7,16-17H,4,9-10H2,1-3H3
InChIKeyHJDUDNKWGFZGPB-UHFFFAOYSA-N
MW296.46 g/mol
LogP3.20
Rot. Bonds7

About 2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile

2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile (PubChem CID 106246025) has the molecular formula C14H20N2OS2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
PubChem CID106246025
Molecular FormulaC14H20N2OS2
Molecular Weight296.46 g/mol
Exact Mass296.10
IUPAC Name2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
SMILESCCSc1cccc(NCC(C)(O)CSC)c1C#N
InChIInChI=1S/C14H20N2OS2/c1-4-19-13-7-5-6-12(11(13)8-15)16-9-14(2,17)10-18-3/h5-7,16-17H,4,9-10H2,1-3H3
InChIKeyHJDUDNKWGFZGPB-UHFFFAOYSA-N
XLogP3.20
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylsulfanyl-6-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile
CID 106171261
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
CID 114149581
2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 104594365
2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-ethylsulfanylbenzonitrile
CID 107463239
2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
CID 113385947
2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105144
2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile
CID 106011541
3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile
CID 96528604
2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide
CID 106236970
1-(2-aminoanilino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 106243794
1-(2-amino-3-methylanilino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 106243761
2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 106034672

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile (CID 106246025) is 2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile is CCSc1cccc(NCC(C)(O)CSC)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile?
The InChIKey is HJDUDNKWGFZGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS2/c1-4-19-13-7-5-6-12(11(13)8-15)16-9-14(2,17)10-18-3/h5-7,16-17H,4,9-10H2,1-3H3.
What are the key properties of 2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile?
2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile has a molecular weight of 296.46 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile is sourced from PubChem (CID 106246025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).