4-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylbutanenitrile

C9H18N2S — CID 66218848

IUPAC4-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylbutanenitrile
SMILESCC(CN)SCCC(C)(C)C#N
InChIInChI=1S/C9H18N2S/c1-8(6-10)12-5-4-9(2,3)7-11/h8H,4-6,10H2,1-3H3
InChIKeyKRAZBZSAHWHMBU-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.01
Rot. Bonds5

About 4-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylbutanenitrile

4-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylbutanenitrile (PubChem CID 66218848) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 4-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylbutanenitrile
PubChem CID66218848
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name4-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylbutanenitrile
SMILESCC(CN)SCCC(C)(C)C#N
InChIInChI=1S/C9H18N2S/c1-8(6-10)12-5-4-9(2,3)7-11/h8H,4-6,10H2,1-3H3
InChIKeyKRAZBZSAHWHMBU-UHFFFAOYSA-N
XLogP2.01
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylbutanenitrile (CID 66218848) is 4-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylbutanenitrile is CC(CN)SCCC(C)(C)C#N.
What is the InChIKey of 4-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylbutanenitrile?
The InChIKey is KRAZBZSAHWHMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-8(6-10)12-5-4-9(2,3)7-11/h8H,4-6,10H2,1-3H3.
What are the key properties of 4-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylbutanenitrile?
4-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylbutanenitrile has a molecular weight of 186.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminopropan-2-ylsulfanyl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 66218848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).