2-(butan-2-ylamino)-5-methylsulfanylpentanenitrile

C10H20N2S — CID 103089225

IUPAC2-(butan-2-ylamino)-5-methylsulfanylpentanenitrile
SMILESCCC(C)NC(C#N)CCCSC
InChIInChI=1S/C10H20N2S/c1-4-9(2)12-10(8-11)6-5-7-13-3/h9-10,12H,4-7H2,1-3H3
InChIKeyZHKGJYCZWVPHIK-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.41
Rot. Bonds7

About 2-(butan-2-ylamino)-5-methylsulfanylpentanenitrile

2-(butan-2-ylamino)-5-methylsulfanylpentanenitrile (PubChem CID 103089225) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-5-methylsulfanylpentanenitrile.

Molecular Properties

Compound Name2-(butan-2-ylamino)-5-methylsulfanylpentanenitrile
PubChem CID103089225
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name2-(butan-2-ylamino)-5-methylsulfanylpentanenitrile
SMILESCCC(C)NC(C#N)CCCSC
InChIInChI=1S/C10H20N2S/c1-4-9(2)12-10(8-11)6-5-7-13-3/h9-10,12H,4-7H2,1-3H3
InChIKeyZHKGJYCZWVPHIK-UHFFFAOYSA-N
XLogP2.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.41
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 2-(butan-2-ylamino)-5-methylsulfanylpentanenitrile?
The IUPAC name of 2-(butan-2-ylamino)-5-methylsulfanylpentanenitrile (CID 103089225) is 2-(butan-2-ylamino)-5-methylsulfanylpentanenitrile.
What is the SMILES notation for 2-(butan-2-ylamino)-5-methylsulfanylpentanenitrile?
The canonical SMILES for 2-(butan-2-ylamino)-5-methylsulfanylpentanenitrile is CCC(C)NC(C#N)CCCSC.
What is the InChIKey of 2-(butan-2-ylamino)-5-methylsulfanylpentanenitrile?
The InChIKey is ZHKGJYCZWVPHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-4-9(2)12-10(8-11)6-5-7-13-3/h9-10,12H,4-7H2,1-3H3.
What are the key properties of 2-(butan-2-ylamino)-5-methylsulfanylpentanenitrile?
2-(butan-2-ylamino)-5-methylsulfanylpentanenitrile has a molecular weight of 200.35 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-5-methylsulfanylpentanenitrile is sourced from PubChem (CID 103089225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).