5-methylsulfanyl-2-(propan-2-ylamino)pentanenitrile

C9H18N2S — CID 103089125

IUPAC5-methylsulfanyl-2-(propan-2-ylamino)pentanenitrile
SMILESCSCCCC(C#N)NC(C)C
InChIInChI=1S/C9H18N2S/c1-8(2)11-9(7-10)5-4-6-12-3/h8-9,11H,4-6H2,1-3H3
InChIKeyYPXPNYWEZDIHTG-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.02
Rot. Bonds6

About 5-methylsulfanyl-2-(propan-2-ylamino)pentanenitrile

5-methylsulfanyl-2-(propan-2-ylamino)pentanenitrile (PubChem CID 103089125) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 5-methylsulfanyl-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name5-methylsulfanyl-2-(propan-2-ylamino)pentanenitrile
PubChem CID103089125
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name5-methylsulfanyl-2-(propan-2-ylamino)pentanenitrile
SMILESCSCCCC(C#N)NC(C)C
InChIInChI=1S/C9H18N2S/c1-8(2)11-9(7-10)5-4-6-12-3/h8-9,11H,4-6H2,1-3H3
InChIKeyYPXPNYWEZDIHTG-UHFFFAOYSA-N
XLogP2.02
TPSA35.82 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 ≤ 52.02
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 5-methylsulfanyl-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 5-methylsulfanyl-2-(propan-2-ylamino)pentanenitrile (CID 103089125) is 5-methylsulfanyl-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 5-methylsulfanyl-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 5-methylsulfanyl-2-(propan-2-ylamino)pentanenitrile is CSCCCC(C#N)NC(C)C.
What is the InChIKey of 5-methylsulfanyl-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is YPXPNYWEZDIHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-8(2)11-9(7-10)5-4-6-12-3/h8-9,11H,4-6H2,1-3H3.
What are the key properties of 5-methylsulfanyl-2-(propan-2-ylamino)pentanenitrile?
5-methylsulfanyl-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 186.32 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 103089125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).