2-(1H-imidazol-2-yl)ethanethioic S-acid

C5H6N2OS — CID 21407711

IUPAC2-(1H-imidazol-2-yl)ethanethioic S-acid
SMILESO=C(S)Cc1ncc[nH]1
InChIInChI=1S/C5H6N2OS/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)
InChIKeyUWOKROXLROJMOT-UHFFFAOYSA-N
MW142.18 g/mol
LogP0.41
Rot. Bonds2

About 2-(1H-imidazol-2-yl)ethanethioic S-acid

2-(1H-imidazol-2-yl)ethanethioic S-acid (PubChem CID 21407711) has the molecular formula C5H6N2OS and a molecular weight of 142.18 g/mol. Its IUPAC name is 2-(1H-imidazol-2-yl)ethanethioic S-acid.

Molecular Properties

Compound Name2-(1H-imidazol-2-yl)ethanethioic S-acid
PubChem CID21407711
Molecular FormulaC5H6N2OS
Molecular Weight142.18 g/mol
Exact Mass142.02
IUPAC Name2-(1H-imidazol-2-yl)ethanethioic S-acid
SMILESO=C(S)Cc1ncc[nH]1
InChIInChI=1S/C5H6N2OS/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)
InChIKeyUWOKROXLROJMOT-UHFFFAOYSA-N
XLogP0.41
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-yl)ethanethioic S-acid?
The IUPAC name of 2-(1H-imidazol-2-yl)ethanethioic S-acid (CID 21407711) is 2-(1H-imidazol-2-yl)ethanethioic S-acid.
What is the SMILES notation for 2-(1H-imidazol-2-yl)ethanethioic S-acid?
The canonical SMILES for 2-(1H-imidazol-2-yl)ethanethioic S-acid is O=C(S)Cc1ncc[nH]1.
What is the InChIKey of 2-(1H-imidazol-2-yl)ethanethioic S-acid?
The InChIKey is UWOKROXLROJMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9).
What are the key properties of 2-(1H-imidazol-2-yl)ethanethioic S-acid?
2-(1H-imidazol-2-yl)ethanethioic S-acid has a molecular weight of 142.18 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-yl)ethanethioic S-acid is sourced from PubChem (CID 21407711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).