(Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid

C8H10N2O2S — CID 15920757

IUPAC(Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid
SMILESCc1ncc(/C=C(\S)C(=O)O)n1C
InChIInChI=1S/C8H10N2O2S/c1-5-9-4-6(10(5)2)3-7(13)8(11)12/h3-4,13H,1-2H3,(H,11,12)/b7-3-
InChIKeyQPCVMBYFIVQAPY-CLTKARDFSA-N
MW198.25 g/mol
LogP1.08
Rot. Bonds2

About (Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid

(Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid (PubChem CID 15920757) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is (Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid
PubChem CID15920757
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name(Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid
SMILESCc1ncc(/C=C(\S)C(=O)O)n1C
InChIInChI=1S/C8H10N2O2S/c1-5-9-4-6(10(5)2)3-7(13)8(11)12/h3-4,13H,1-2H3,(H,11,12)/b7-3-
InChIKeyQPCVMBYFIVQAPY-CLTKARDFSA-N
XLogP1.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid (CID 15920757) is (Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid is Cc1ncc(/C=C(\S)C(=O)O)n1C.
What is the InChIKey of (Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid?
The InChIKey is QPCVMBYFIVQAPY-CLTKARDFSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-5-9-4-6(10(5)2)3-7(13)8(11)12/h3-4,13H,1-2H3,(H,11,12)/b7-3-.
What are the key properties of (Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid?
(Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid has a molecular weight of 198.25 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,3-dimethylimidazol-4-yl)-2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 15920757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).