2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid

C7H8N2O2S — CID 107778961

IUPAC2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid
SMILESC=C(CSc1ncc[nH]1)C(=O)O
InChIInChI=1S/C7H8N2O2S/c1-5(6(10)11)4-12-7-8-2-3-9-7/h2-3H,1,4H2,(H,8,9)(H,10,11)
InChIKeyJDLSXZIRAGOZAZ-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.14
Rot. Bonds4

About 2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid

2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid (PubChem CID 107778961) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid
PubChem CID107778961
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid
SMILESC=C(CSc1ncc[nH]1)C(=O)O
InChIInChI=1S/C7H8N2O2S/c1-5(6(10)11)4-12-7-8-2-3-9-7/h2-3H,1,4H2,(H,8,9)(H,10,11)
InChIKeyJDLSXZIRAGOZAZ-UHFFFAOYSA-N
XLogP1.14
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(1H-imidazol-2-ylsulfanyl)pentanoic acid
CID 107778975
2-chloro-3-(1H-imidazol-2-ylsulfanyl)propanoic acid
CID 107782758
N-tert-butyl-2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-en-1-amine
CID 107781380
1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone
CID 103705497
2-(1H-imidazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
CID 103705488
4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylic acid
CID 91439730
2-(1H-imidazol-2-ylsulfanyl)acetaldehyde
CID 57033997
6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid
CID 70351250
3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 19031092
4-(1H-imidazol-2-ylsulfanyl)butan-1-ol
CID 107780906
methyl 2-amino-3-(1H-imidazol-2-ylsulfanyl)propanoate
CID 107781808
1-(2-ethoxyphenyl)-2-(1H-imidazol-2-ylsulfanyl)ethanone
CID 107781155

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid (CID 107778961) is 2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid is C=C(CSc1ncc[nH]1)C(=O)O.
What is the InChIKey of 2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid?
The InChIKey is JDLSXZIRAGOZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-5(6(10)11)4-12-7-8-2-3-9-7/h2-3H,1,4H2,(H,8,9)(H,10,11).
What are the key properties of 2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid?
2-(1H-imidazol-2-ylsulfanylmethyl)prop-2-enoic acid has a molecular weight of 184.22 g/mol, XLogP of 1.14, 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-ylsulfanylmethyl)prop-2-enoic acid is sourced from PubChem (CID 107778961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).