2-(1-methylimidazol-2-yl)sulfanylacetic acid;hydrochloride

C6H9ClN2O2S — CID 70087242

IUPAC2-(1-methylimidazol-2-yl)sulfanylacetic acid;hydrochloride
SMILESCl.Cn1ccnc1SCC(=O)O
InChIInChI=1S/C6H8N2O2S.ClH/c1-8-3-2-7-6(8)11-4-5(9)10;/h2-3H,4H2,1H3,(H,9,10);1H
InChIKeyLOGHREANCCEGLE-UHFFFAOYSA-N
MW208.67 g/mol
LogP1.02
Rot. Bonds3

About 2-(1-methylimidazol-2-yl)sulfanylacetic acid;hydrochloride

2-(1-methylimidazol-2-yl)sulfanylacetic acid;hydrochloride (PubChem CID 70087242) has the molecular formula C6H9ClN2O2S and a molecular weight of 208.67 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanylacetic acid;hydrochloride.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanylacetic acid;hydrochloride
PubChem CID70087242
Molecular FormulaC6H9ClN2O2S
Molecular Weight208.67 g/mol
Exact Mass208.01
IUPAC Name2-(1-methylimidazol-2-yl)sulfanylacetic acid;hydrochloride
SMILESCl.Cn1ccnc1SCC(=O)O
InChIInChI=1S/C6H8N2O2S.ClH/c1-8-3-2-7-6(8)11-4-5(9)10;/h2-3H,4H2,1H3,(H,9,10);1H
InChIKeyLOGHREANCCEGLE-UHFFFAOYSA-N
XLogP1.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.67
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanylacetic acid;hydrochloride?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanylacetic acid;hydrochloride (CID 70087242) is 2-(1-methylimidazol-2-yl)sulfanylacetic acid;hydrochloride.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanylacetic acid;hydrochloride?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanylacetic acid;hydrochloride is Cl.Cn1ccnc1SCC(=O)O.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanylacetic acid;hydrochloride?
The InChIKey is LOGHREANCCEGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S.ClH/c1-8-3-2-7-6(8)11-4-5(9)10;/h2-3H,4H2,1H3,(H,9,10);1H.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanylacetic acid;hydrochloride?
2-(1-methylimidazol-2-yl)sulfanylacetic acid;hydrochloride has a molecular weight of 208.67 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanylacetic acid;hydrochloride is sourced from PubChem (CID 70087242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).