4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile

C12H24N2S — CID 64728234

IUPAC4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile
SMILESCCCCSC(C)CC(C)(C#N)NCC
InChIInChI=1S/C12H24N2S/c1-5-7-8-15-11(3)9-12(4,10-13)14-6-2/h11,14H,5-9H2,1-4H3
InChIKeyGZGMMXRJIPNFGN-UHFFFAOYSA-N
MW228.40 g/mol
LogP3.19
Rot. Bonds8

About 4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile

4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile (PubChem CID 64728234) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile.

Molecular Properties

Compound Name4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile
PubChem CID64728234
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile
SMILESCCCCSC(C)CC(C)(C#N)NCC
InChIInChI=1S/C12H24N2S/c1-5-7-8-15-11(3)9-12(4,10-13)14-6-2/h11,14H,5-9H2,1-4H3
InChIKeyGZGMMXRJIPNFGN-UHFFFAOYSA-N
XLogP3.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile?
The IUPAC name of 4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile (CID 64728234) is 4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile.
What is the SMILES notation for 4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile?
The canonical SMILES for 4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile is CCCCSC(C)CC(C)(C#N)NCC.
What is the InChIKey of 4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile?
The InChIKey is GZGMMXRJIPNFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-5-7-8-15-11(3)9-12(4,10-13)14-6-2/h11,14H,5-9H2,1-4H3.
What are the key properties of 4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile?
4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile has a molecular weight of 228.40 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile is sourced from PubChem (CID 64728234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).