2-(4,5-dihydroimidazol-1-yl)ethanethiol;hydrochloride

C5H11ClN2S — CID 3073880

IUPAC2-(4,5-dihydroimidazol-1-yl)ethanethiol;hydrochloride
SMILESCl.SCCN1C=NCC1
InChIInChI=1S/C5H10N2S.ClH/c8-4-3-7-2-1-6-5-7;/h5,8H,1-4H2;1H
InChIKeyXJQRQGFHKCURAU-UHFFFAOYSA-N
MW166.68 g/mol
LogP0.68
Rot. Bonds2

About 2-(4,5-dihydroimidazol-1-yl)ethanethiol;hydrochloride

2-(4,5-dihydroimidazol-1-yl)ethanethiol;hydrochloride (PubChem CID 3073880) has the molecular formula C5H11ClN2S and a molecular weight of 166.68 g/mol. Its IUPAC name is 2-(4,5-dihydroimidazol-1-yl)ethanethiol;hydrochloride.

Molecular Properties

Compound Name2-(4,5-dihydroimidazol-1-yl)ethanethiol;hydrochloride
PubChem CID3073880
Molecular FormulaC5H11ClN2S
Molecular Weight166.68 g/mol
Exact Mass166.03
IUPAC Name2-(4,5-dihydroimidazol-1-yl)ethanethiol;hydrochloride
SMILESCl.SCCN1C=NCC1
InChIInChI=1S/C5H10N2S.ClH/c8-4-3-7-2-1-6-5-7;/h5,8H,1-4H2;1H
InChIKeyXJQRQGFHKCURAU-UHFFFAOYSA-N
XLogP0.68
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.68
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydroimidazol-1-yl)ethanethiol;hydrochloride?
The IUPAC name of 2-(4,5-dihydroimidazol-1-yl)ethanethiol;hydrochloride (CID 3073880) is 2-(4,5-dihydroimidazol-1-yl)ethanethiol;hydrochloride.
What is the SMILES notation for 2-(4,5-dihydroimidazol-1-yl)ethanethiol;hydrochloride?
The canonical SMILES for 2-(4,5-dihydroimidazol-1-yl)ethanethiol;hydrochloride is Cl.SCCN1C=NCC1.
What is the InChIKey of 2-(4,5-dihydroimidazol-1-yl)ethanethiol;hydrochloride?
The InChIKey is XJQRQGFHKCURAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S.ClH/c8-4-3-7-2-1-6-5-7;/h5,8H,1-4H2;1H.
What are the key properties of 2-(4,5-dihydroimidazol-1-yl)ethanethiol;hydrochloride?
2-(4,5-dihydroimidazol-1-yl)ethanethiol;hydrochloride has a molecular weight of 166.68 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydroimidazol-1-yl)ethanethiol;hydrochloride is sourced from PubChem (CID 3073880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).