2-(1H-imidazol-2-ylmethylsulfanyl)acetic acid;hydrochloride

C6H9ClN2O2S — CID 54592697

IUPAC2-(1H-imidazol-2-ylmethylsulfanyl)acetic acid;hydrochloride
SMILESCl.O=C(O)CSCc1ncc[nH]1
InChIInChI=1S/C6H8N2O2S.ClH/c9-6(10)4-11-3-5-7-1-2-8-5;/h1-2H,3-4H2,(H,7,8)(H,9,10);1H
InChIKeyVZQGBHMDZKIFCG-UHFFFAOYSA-N
MW208.67 g/mol
LogP1.15
Rot. Bonds4

About 2-(1H-imidazol-2-ylmethylsulfanyl)acetic acid;hydrochloride

2-(1H-imidazol-2-ylmethylsulfanyl)acetic acid;hydrochloride (PubChem CID 54592697) has the molecular formula C6H9ClN2O2S and a molecular weight of 208.67 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylmethylsulfanyl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylmethylsulfanyl)acetic acid;hydrochloride
PubChem CID54592697
Molecular FormulaC6H9ClN2O2S
Molecular Weight208.67 g/mol
Exact Mass208.01
IUPAC Name2-(1H-imidazol-2-ylmethylsulfanyl)acetic acid;hydrochloride
SMILESCl.O=C(O)CSCc1ncc[nH]1
InChIInChI=1S/C6H8N2O2S.ClH/c9-6(10)4-11-3-5-7-1-2-8-5;/h1-2H,3-4H2,(H,7,8)(H,9,10);1H
InChIKeyVZQGBHMDZKIFCG-UHFFFAOYSA-N
XLogP1.15
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.67
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylmethylsulfanyl)acetic acid;hydrochloride?
The IUPAC name of 2-(1H-imidazol-2-ylmethylsulfanyl)acetic acid;hydrochloride (CID 54592697) is 2-(1H-imidazol-2-ylmethylsulfanyl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(1H-imidazol-2-ylmethylsulfanyl)acetic acid;hydrochloride?
The canonical SMILES for 2-(1H-imidazol-2-ylmethylsulfanyl)acetic acid;hydrochloride is Cl.O=C(O)CSCc1ncc[nH]1.
What is the InChIKey of 2-(1H-imidazol-2-ylmethylsulfanyl)acetic acid;hydrochloride?
The InChIKey is VZQGBHMDZKIFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S.ClH/c9-6(10)4-11-3-5-7-1-2-8-5;/h1-2H,3-4H2,(H,7,8)(H,9,10);1H.
What are the key properties of 2-(1H-imidazol-2-ylmethylsulfanyl)acetic acid;hydrochloride?
2-(1H-imidazol-2-ylmethylsulfanyl)acetic acid;hydrochloride has a molecular weight of 208.67 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylmethylsulfanyl)acetic acid;hydrochloride is sourced from PubChem (CID 54592697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).