5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile

C10H20N2S — CID 66219584

IUPAC5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile
SMILESCC(CN)SCCCC(C)(C)C#N
InChIInChI=1S/C10H20N2S/c1-9(7-11)13-6-4-5-10(2,3)8-12/h9H,4-7,11H2,1-3H3
InChIKeyNZBJYTNFEHWBOF-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.40
Rot. Bonds6

About 5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile

5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile (PubChem CID 66219584) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is 5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile
PubChem CID66219584
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile
SMILESCC(CN)SCCCC(C)(C)C#N
InChIInChI=1S/C10H20N2S/c1-9(7-11)13-6-4-5-10(2,3)8-12/h9H,4-7,11H2,1-3H3
InChIKeyNZBJYTNFEHWBOF-UHFFFAOYSA-N
XLogP2.40
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile 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 5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile (CID 66219584) is 5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile is CC(CN)SCCCC(C)(C)C#N.
What is the InChIKey of 5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile?
The InChIKey is NZBJYTNFEHWBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-9(7-11)13-6-4-5-10(2,3)8-12/h9H,4-7,11H2,1-3H3.
What are the key properties of 5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile?
5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile has a molecular weight of 200.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 66219584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).