2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid;hydrochloride

C5H9ClN2O2S — CID 54605425

IUPAC2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid;hydrochloride
SMILESCl.O=C(O)CSC1=NCCN1
InChIInChI=1S/C5H8N2O2S.ClH/c8-4(9)3-10-5-6-1-2-7-5;/h1-3H2,(H,6,7)(H,8,9);1H
InChIKeyIBXKMJZFVHYXRS-UHFFFAOYSA-N
MW196.66 g/mol
LogP0.19
Rot. Bonds2

About 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid;hydrochloride

2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid;hydrochloride (PubChem CID 54605425) has the molecular formula C5H9ClN2O2S and a molecular weight of 196.66 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid;hydrochloride
PubChem CID54605425
Molecular FormulaC5H9ClN2O2S
Molecular Weight196.66 g/mol
Exact Mass196.01
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid;hydrochloride
SMILESCl.O=C(O)CSC1=NCCN1
InChIInChI=1S/C5H8N2O2S.ClH/c8-4(9)3-10-5-6-1-2-7-5;/h1-3H2,(H,6,7)(H,8,9);1H
InChIKeyIBXKMJZFVHYXRS-UHFFFAOYSA-N
XLogP0.19
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.66
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid;hydrochloride?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid;hydrochloride (CID 54605425) is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid;hydrochloride?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid;hydrochloride is Cl.O=C(O)CSC1=NCCN1.
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid;hydrochloride?
The InChIKey is IBXKMJZFVHYXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2S.ClH/c8-4(9)3-10-5-6-1-2-7-5;/h1-3H2,(H,6,7)(H,8,9);1H.
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid;hydrochloride?
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid;hydrochloride has a molecular weight of 196.66 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetic acid;hydrochloride is sourced from PubChem (CID 54605425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).