2-sulfanylideneethyl 2-methylprop-2-enoate

C6H8O2S — CID 18431289

IUPAC2-sulfanylideneethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC=S
InChIInChI=1S/C6H8O2S/c1-5(2)6(7)8-3-4-9/h4H,1,3H2,2H3
InChIKeyLLYAHZNRNHZEFD-UHFFFAOYSA-N
MW144.19 g/mol
LogP1.11
Rot. Bonds3

About 2-sulfanylideneethyl 2-methylprop-2-enoate

2-sulfanylideneethyl 2-methylprop-2-enoate (PubChem CID 18431289) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is 2-sulfanylideneethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-sulfanylideneethyl 2-methylprop-2-enoate
PubChem CID18431289
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Name2-sulfanylideneethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC=S
InChIInChI=1S/C6H8O2S/c1-5(2)6(7)8-3-4-9/h4H,1,3H2,2H3
InChIKeyLLYAHZNRNHZEFD-UHFFFAOYSA-N
XLogP1.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylideneethyl 2-methylprop-2-enoate?
The IUPAC name of 2-sulfanylideneethyl 2-methylprop-2-enoate (CID 18431289) is 2-sulfanylideneethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-sulfanylideneethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-sulfanylideneethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC=S.
What is the InChIKey of 2-sulfanylideneethyl 2-methylprop-2-enoate?
The InChIKey is LLYAHZNRNHZEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S/c1-5(2)6(7)8-3-4-9/h4H,1,3H2,2H3.
What are the key properties of 2-sulfanylideneethyl 2-methylprop-2-enoate?
2-sulfanylideneethyl 2-methylprop-2-enoate has a molecular weight of 144.19 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylideneethyl 2-methylprop-2-enoate is sourced from PubChem (CID 18431289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).