ethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile

C19H26N2OS — CID 143369535

IUPACethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile
SMILESCC.CCNCCO.N#Cc1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C13H9NS.C4H11NO.C2H6/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;1-2-5-3-4-6;1-2/h1-8,15H;5-6H,2-4H2,1H3;1-2H3
InChIKeyGUILFLWTJRXRGD-UHFFFAOYSA-N
MW330.50 g/mol
LogP4.13
Rot. Bonds4

About ethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile

ethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile (PubChem CID 143369535) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is ethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile.

Molecular Properties

Compound Nameethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile
PubChem CID143369535
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC Nameethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile
SMILESCC.CCNCCO.N#Cc1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C13H9NS.C4H11NO.C2H6/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;1-2-5-3-4-6;1-2/h1-8,15H;5-6H,2-4H2,1H3;1-2H3
InChIKeyGUILFLWTJRXRGD-UHFFFAOYSA-N
XLogP4.13
TPSA56.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile?
The IUPAC name of ethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile (CID 143369535) is ethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile.
What is the SMILES notation for ethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile?
The canonical SMILES for ethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile is CC.CCNCCO.N#Cc1ccc(-c2ccc(S)cc2)cc1.
What is the InChIKey of ethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile?
The InChIKey is GUILFLWTJRXRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS.C4H11NO.C2H6/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;1-2-5-3-4-6;1-2/h1-8,15H;5-6H,2-4H2,1H3;1-2H3.
What are the key properties of ethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile?
ethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile has a molecular weight of 330.50 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile is sourced from PubChem (CID 143369535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).