2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride

C8H14ClN3S — CID 86262217

IUPAC2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride
SMILESCl.Cn1ccnc1SCC1CNC1
InChIInChI=1S/C8H13N3S.ClH/c1-11-3-2-10-8(11)12-6-7-4-9-5-7;/h2-3,7,9H,4-6H2,1H3;1H
InChIKeyZJRBEOBZTXXECK-UHFFFAOYSA-N
MW219.74 g/mol
LogP1.15
Rot. Bonds3

About 2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride

2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride (PubChem CID 86262217) has the molecular formula C8H14ClN3S and a molecular weight of 219.74 g/mol. Its IUPAC name is 2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride.

Molecular Properties

Compound Name2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride
PubChem CID86262217
Molecular FormulaC8H14ClN3S
Molecular Weight219.74 g/mol
Exact Mass219.06
IUPAC Name2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride
SMILESCl.Cn1ccnc1SCC1CNC1
InChIInChI=1S/C8H13N3S.ClH/c1-11-3-2-10-8(11)12-6-7-4-9-5-7;/h2-3,7,9H,4-6H2,1H3;1H
InChIKeyZJRBEOBZTXXECK-UHFFFAOYSA-N
XLogP1.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.74
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 61647791
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CID 103371379

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride?
The IUPAC name of 2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride (CID 86262217) is 2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride.
What is the SMILES notation for 2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride?
The canonical SMILES for 2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride is Cl.Cn1ccnc1SCC1CNC1.
What is the InChIKey of 2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride?
The InChIKey is ZJRBEOBZTXXECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S.ClH/c1-11-3-2-10-8(11)12-6-7-4-9-5-7;/h2-3,7,9H,4-6H2,1H3;1H.
What are the key properties of 2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride?
2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride has a molecular weight of 219.74 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride is sourced from PubChem (CID 86262217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).