4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid

C8H10N2O2S — CID 76940660

IUPAC4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid
SMILESCn1ccnc1SCC=CC(=O)O
InChIInChI=1S/C8H10N2O2S/c1-10-5-4-9-8(10)13-6-2-3-7(11)12/h2-5H,6H2,1H3,(H,11,12)
InChIKeyRWLUWGYQVZGIGQ-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.15
Rot. Bonds4

About 4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid

4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid (PubChem CID 76940660) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid.

Molecular Properties

Compound Name4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid
PubChem CID76940660
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid
SMILESCn1ccnc1SCC=CC(=O)O
InChIInChI=1S/C8H10N2O2S/c1-10-5-4-9-8(10)13-6-2-3-7(11)12/h2-5H,6H2,1H3,(H,11,12)
InChIKeyRWLUWGYQVZGIGQ-UHFFFAOYSA-N
XLogP1.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid?
The IUPAC name of 4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid (CID 76940660) is 4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid.
What is the SMILES notation for 4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid?
The canonical SMILES for 4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid is Cn1ccnc1SCC=CC(=O)O.
What is the InChIKey of 4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid?
The InChIKey is RWLUWGYQVZGIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-10-5-4-9-8(10)13-6-2-3-7(11)12/h2-5H,6H2,1H3,(H,11,12).
What are the key properties of 4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid?
4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid has a molecular weight of 198.25 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid is sourced from PubChem (CID 76940660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).