2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile

C9H16N2OS — CID 79327003

IUPAC2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile
SMILESCCNC(C#N)CCSC1COC1
InChIInChI=1S/C9H16N2OS/c1-2-11-8(5-10)3-4-13-9-6-12-7-9/h8-9,11H,2-4,6-7H2,1H3
InChIKeyDBRYILSNMCATRS-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.01
Rot. Bonds6

About 2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile

2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile (PubChem CID 79327003) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile
PubChem CID79327003
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile
SMILESCCNC(C#N)CCSC1COC1
InChIInChI=1S/C9H16N2OS/c1-2-11-8(5-10)3-4-13-9-6-12-7-9/h8-9,11H,2-4,6-7H2,1H3
InChIKeyDBRYILSNMCATRS-UHFFFAOYSA-N
XLogP1.01
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile?
The IUPAC name of 2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile (CID 79327003) is 2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile.
What is the SMILES notation for 2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile?
The canonical SMILES for 2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile is CCNC(C#N)CCSC1COC1.
What is the InChIKey of 2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile?
The InChIKey is DBRYILSNMCATRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-2-11-8(5-10)3-4-13-9-6-12-7-9/h8-9,11H,2-4,6-7H2,1H3.
What are the key properties of 2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile?
2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile has a molecular weight of 200.31 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile is sourced from PubChem (CID 79327003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).