3-methylsulfanylazetidine-3-carbonitrile;hydrochloride

C5H9ClN2S — CID 155978416

IUPAC3-methylsulfanylazetidine-3-carbonitrile;hydrochloride
SMILESCSC1(C#N)CNC1.Cl
InChIInChI=1S/C5H8N2S.ClH/c1-8-5(2-6)3-7-4-5;/h7H,3-4H2,1H3;1H
InChIKeyJHCQGIYRSCTPIP-UHFFFAOYSA-N
MW164.66 g/mol
LogP0.64
Rot. Bonds1

About 3-methylsulfanylazetidine-3-carbonitrile;hydrochloride

3-methylsulfanylazetidine-3-carbonitrile;hydrochloride (PubChem CID 155978416) has the molecular formula C5H9ClN2S and a molecular weight of 164.66 g/mol. Its IUPAC name is 3-methylsulfanylazetidine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-methylsulfanylazetidine-3-carbonitrile;hydrochloride
PubChem CID155978416
Molecular FormulaC5H9ClN2S
Molecular Weight164.66 g/mol
Exact Mass164.02
IUPAC Name3-methylsulfanylazetidine-3-carbonitrile;hydrochloride
SMILESCSC1(C#N)CNC1.Cl
InChIInChI=1S/C5H8N2S.ClH/c1-8-5(2-6)3-7-4-5;/h7H,3-4H2,1H3;1H
InChIKeyJHCQGIYRSCTPIP-UHFFFAOYSA-N
XLogP0.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.66
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylazetidine-3-carbonitrile;hydrochloride?
The IUPAC name of 3-methylsulfanylazetidine-3-carbonitrile;hydrochloride (CID 155978416) is 3-methylsulfanylazetidine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 3-methylsulfanylazetidine-3-carbonitrile;hydrochloride?
The canonical SMILES for 3-methylsulfanylazetidine-3-carbonitrile;hydrochloride is CSC1(C#N)CNC1.Cl.
What is the InChIKey of 3-methylsulfanylazetidine-3-carbonitrile;hydrochloride?
The InChIKey is JHCQGIYRSCTPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2S.ClH/c1-8-5(2-6)3-7-4-5;/h7H,3-4H2,1H3;1H.
What are the key properties of 3-methylsulfanylazetidine-3-carbonitrile;hydrochloride?
3-methylsulfanylazetidine-3-carbonitrile;hydrochloride has a molecular weight of 164.66 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylazetidine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 155978416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).