ethyl (E)-3-hydroxy-2-methylsulfanylbut-2-enoate

C7H12O3S — CID 129049275

IUPACethyl (E)-3-hydroxy-2-methylsulfanylbut-2-enoate
SMILESCCOC(=O)/C(SC)=C(/C)O
InChIInChI=1S/C7H12O3S/c1-4-10-7(9)6(11-3)5(2)8/h8H,4H2,1-3H3/b6-5+
InChIKeyNEPNPJMZOCEIEU-AATRIKPKSA-N
MW176.24 g/mol
LogP1.70
Rot. Bonds3

About ethyl (E)-3-hydroxy-2-methylsulfanylbut-2-enoate

ethyl (E)-3-hydroxy-2-methylsulfanylbut-2-enoate (PubChem CID 129049275) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-methylsulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-methylsulfanylbut-2-enoate
PubChem CID129049275
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameethyl (E)-3-hydroxy-2-methylsulfanylbut-2-enoate
SMILESCCOC(=O)/C(SC)=C(/C)O
InChIInChI=1S/C7H12O3S/c1-4-10-7(9)6(11-3)5(2)8/h8H,4H2,1-3H3/b6-5+
InChIKeyNEPNPJMZOCEIEU-AATRIKPKSA-N
XLogP1.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-methylsulfanylbut-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-methylsulfanylbut-2-enoate (CID 129049275) is ethyl (E)-3-hydroxy-2-methylsulfanylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-methylsulfanylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-methylsulfanylbut-2-enoate is CCOC(=O)/C(SC)=C(/C)O.
What is the InChIKey of ethyl (E)-3-hydroxy-2-methylsulfanylbut-2-enoate?
The InChIKey is NEPNPJMZOCEIEU-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12O3S/c1-4-10-7(9)6(11-3)5(2)8/h8H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-3-hydroxy-2-methylsulfanylbut-2-enoate?
ethyl (E)-3-hydroxy-2-methylsulfanylbut-2-enoate has a molecular weight of 176.24 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-methylsulfanylbut-2-enoate is sourced from PubChem (CID 129049275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).