2-(azetidin-3-ylmethylsulfanyl)butanenitrile

C8H14N2S — CID 66290755

IUPAC2-(azetidin-3-ylmethylsulfanyl)butanenitrile
SMILESCCC(C#N)SCC1CNC1
InChIInChI=1S/C8H14N2S/c1-2-8(3-9)11-6-7-4-10-5-7/h7-8,10H,2,4-6H2,1H3
InChIKeyCZWVVUZLFSOHLB-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.24
Rot. Bonds4

About 2-(azetidin-3-ylmethylsulfanyl)butanenitrile

2-(azetidin-3-ylmethylsulfanyl)butanenitrile (PubChem CID 66290755) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-(azetidin-3-ylmethylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-(azetidin-3-ylmethylsulfanyl)butanenitrile
PubChem CID66290755
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name2-(azetidin-3-ylmethylsulfanyl)butanenitrile
SMILESCCC(C#N)SCC1CNC1
InChIInChI=1S/C8H14N2S/c1-2-8(3-9)11-6-7-4-10-5-7/h7-8,10H,2,4-6H2,1H3
InChIKeyCZWVVUZLFSOHLB-UHFFFAOYSA-N
XLogP1.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylmethylsulfanyl)butanenitrile?
The IUPAC name of 2-(azetidin-3-ylmethylsulfanyl)butanenitrile (CID 66290755) is 2-(azetidin-3-ylmethylsulfanyl)butanenitrile.
What is the SMILES notation for 2-(azetidin-3-ylmethylsulfanyl)butanenitrile?
The canonical SMILES for 2-(azetidin-3-ylmethylsulfanyl)butanenitrile is CCC(C#N)SCC1CNC1.
What is the InChIKey of 2-(azetidin-3-ylmethylsulfanyl)butanenitrile?
The InChIKey is CZWVVUZLFSOHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-2-8(3-9)11-6-7-4-10-5-7/h7-8,10H,2,4-6H2,1H3.
What are the key properties of 2-(azetidin-3-ylmethylsulfanyl)butanenitrile?
2-(azetidin-3-ylmethylsulfanyl)butanenitrile has a molecular weight of 170.28 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylmethylsulfanyl)butanenitrile is sourced from PubChem (CID 66290755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).