4-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile

C10H20N2OS — CID 63053525

IUPAC4-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile
SMILESCOCCSCCC(C#N)NC(C)C
InChIInChI=1S/C10H20N2OS/c1-9(2)12-10(8-11)4-6-14-7-5-13-3/h9-10,12H,4-7H2,1-3H3
InChIKeyVRPPGIXWLAPDML-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.65
Rot. Bonds8

About 4-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile

4-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile (PubChem CID 63053525) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile
PubChem CID63053525
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name4-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile
SMILESCOCCSCCC(C#N)NC(C)C
InChIInChI=1S/C10H20N2OS/c1-9(2)12-10(8-11)4-6-14-7-5-13-3/h9-10,12H,4-7H2,1-3H3
InChIKeyVRPPGIXWLAPDML-UHFFFAOYSA-N
XLogP1.65
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile (CID 63053525) is 4-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile is COCCSCCC(C#N)NC(C)C.
What is the InChIKey of 4-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is VRPPGIXWLAPDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-9(2)12-10(8-11)4-6-14-7-5-13-3/h9-10,12H,4-7H2,1-3H3.
What are the key properties of 4-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile?
4-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 216.35 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63053525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).