4-(2-aminoethylsulfanyl)-2,2-dimethylbutanenitrile

C8H16N2S — CID 65253180

IUPAC4-(2-aminoethylsulfanyl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCSCCN
InChIInChI=1S/C8H16N2S/c1-8(2,7-10)3-5-11-6-4-9/h3-6,9H2,1-2H3
InChIKeyCSBPYXJCCQTCAZ-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.62
Rot. Bonds5

About 4-(2-aminoethylsulfanyl)-2,2-dimethylbutanenitrile

4-(2-aminoethylsulfanyl)-2,2-dimethylbutanenitrile (PubChem CID 65253180) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 4-(2-aminoethylsulfanyl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2-aminoethylsulfanyl)-2,2-dimethylbutanenitrile
PubChem CID65253180
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name4-(2-aminoethylsulfanyl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCSCCN
InChIInChI=1S/C8H16N2S/c1-8(2,7-10)3-5-11-6-4-9/h3-6,9H2,1-2H3
InChIKeyCSBPYXJCCQTCAZ-UHFFFAOYSA-N
XLogP1.62
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-aminoethylsulfanyl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2-aminoethylsulfanyl)-2,2-dimethylbutanenitrile (CID 65253180) is 4-(2-aminoethylsulfanyl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2-aminoethylsulfanyl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2-aminoethylsulfanyl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCSCCN.
What is the InChIKey of 4-(2-aminoethylsulfanyl)-2,2-dimethylbutanenitrile?
The InChIKey is CSBPYXJCCQTCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-8(2,7-10)3-5-11-6-4-9/h3-6,9H2,1-2H3.
What are the key properties of 4-(2-aminoethylsulfanyl)-2,2-dimethylbutanenitrile?
4-(2-aminoethylsulfanyl)-2,2-dimethylbutanenitrile has a molecular weight of 172.30 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylsulfanyl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65253180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).