4-butylsulfanyl-2-(ethylamino)butanenitrile

C10H20N2S — CID 63055102

IUPAC4-butylsulfanyl-2-(ethylamino)butanenitrile
SMILESCCCCSCCC(C#N)NCC
InChIInChI=1S/C10H20N2S/c1-3-5-7-13-8-6-10(9-11)12-4-2/h10,12H,3-8H2,1-2H3
InChIKeyRYZJIBCMFHULKG-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.41
Rot. Bonds8

About 4-butylsulfanyl-2-(ethylamino)butanenitrile

4-butylsulfanyl-2-(ethylamino)butanenitrile (PubChem CID 63055102) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is 4-butylsulfanyl-2-(ethylamino)butanenitrile.

Molecular Properties

Compound Name4-butylsulfanyl-2-(ethylamino)butanenitrile
PubChem CID63055102
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name4-butylsulfanyl-2-(ethylamino)butanenitrile
SMILESCCCCSCCC(C#N)NCC
InChIInChI=1S/C10H20N2S/c1-3-5-7-13-8-6-10(9-11)12-4-2/h10,12H,3-8H2,1-2H3
InChIKeyRYZJIBCMFHULKG-UHFFFAOYSA-N
XLogP2.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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 4-butylsulfanyl-2-(ethylamino)butanenitrile?
The IUPAC name of 4-butylsulfanyl-2-(ethylamino)butanenitrile (CID 63055102) is 4-butylsulfanyl-2-(ethylamino)butanenitrile.
What is the SMILES notation for 4-butylsulfanyl-2-(ethylamino)butanenitrile?
The canonical SMILES for 4-butylsulfanyl-2-(ethylamino)butanenitrile is CCCCSCCC(C#N)NCC.
What is the InChIKey of 4-butylsulfanyl-2-(ethylamino)butanenitrile?
The InChIKey is RYZJIBCMFHULKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-3-5-7-13-8-6-10(9-11)12-4-2/h10,12H,3-8H2,1-2H3.
What are the key properties of 4-butylsulfanyl-2-(ethylamino)butanenitrile?
4-butylsulfanyl-2-(ethylamino)butanenitrile has a molecular weight of 200.35 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-2-(ethylamino)butanenitrile is sourced from PubChem (CID 63055102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).