ethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole

C9H14N2O2S — CID 160518148

IUPACethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole
SMILESC=CC(=O)OCC.CSc1ncc[nH]1
InChIInChI=1S/C5H8O2.C4H6N2S/c1-3-5(6)7-4-2;1-7-4-5-2-3-6-4/h3H,1,4H2,2H3;2-3H,1H3,(H,5,6)
InChIKeyQTXRNUXFCMZYKC-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.87
Rot. Bonds3

About ethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole

ethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole (PubChem CID 160518148) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is ethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole.

Molecular Properties

Compound Nameethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole
PubChem CID160518148
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Nameethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole
SMILESC=CC(=O)OCC.CSc1ncc[nH]1
InChIInChI=1S/C5H8O2.C4H6N2S/c1-3-5(6)7-4-2;1-7-4-5-2-3-6-4/h3H,1,4H2,2H3;2-3H,1H3,(H,5,6)
InChIKeyQTXRNUXFCMZYKC-UHFFFAOYSA-N
XLogP1.87
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.87
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 ethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole?
The IUPAC name of ethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole (CID 160518148) is ethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole.
What is the SMILES notation for ethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole?
The canonical SMILES for ethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole is C=CC(=O)OCC.CSc1ncc[nH]1.
What is the InChIKey of ethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole?
The InChIKey is QTXRNUXFCMZYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H6N2S/c1-3-5(6)7-4-2;1-7-4-5-2-3-6-4/h3H,1,4H2,2H3;2-3H,1H3,(H,5,6).
What are the key properties of ethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole?
ethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole has a molecular weight of 214.29 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;2-methylsulfanyl-1H-imidazole is sourced from PubChem (CID 160518148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).