4-(3-aminopropylsulfanyl)-2,2-dimethylbutanenitrile

C9H18N2S — CID 66217340

IUPAC4-(3-aminopropylsulfanyl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCSCCCN
InChIInChI=1S/C9H18N2S/c1-9(2,8-11)4-7-12-6-3-5-10/h3-7,10H2,1-2H3
InChIKeySSAVGPIAJBLWCL-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.01
Rot. Bonds6

About 4-(3-aminopropylsulfanyl)-2,2-dimethylbutanenitrile

4-(3-aminopropylsulfanyl)-2,2-dimethylbutanenitrile (PubChem CID 66217340) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 4-(3-aminopropylsulfanyl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(3-aminopropylsulfanyl)-2,2-dimethylbutanenitrile
PubChem CID66217340
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name4-(3-aminopropylsulfanyl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCSCCCN
InChIInChI=1S/C9H18N2S/c1-9(2,8-11)4-7-12-6-3-5-10/h3-7,10H2,1-2H3
InChIKeySSAVGPIAJBLWCL-UHFFFAOYSA-N
XLogP2.01
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.01
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-(3-aminopropylsulfanyl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(3-aminopropylsulfanyl)-2,2-dimethylbutanenitrile (CID 66217340) is 4-(3-aminopropylsulfanyl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(3-aminopropylsulfanyl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(3-aminopropylsulfanyl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCSCCCN.
What is the InChIKey of 4-(3-aminopropylsulfanyl)-2,2-dimethylbutanenitrile?
The InChIKey is SSAVGPIAJBLWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-9(2,8-11)4-7-12-6-3-5-10/h3-7,10H2,1-2H3.
What are the key properties of 4-(3-aminopropylsulfanyl)-2,2-dimethylbutanenitrile?
4-(3-aminopropylsulfanyl)-2,2-dimethylbutanenitrile has a molecular weight of 186.32 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropylsulfanyl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 66217340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).