methyl 3-thiocyanatoprop-2-enoate

C5H5NO2S — CID 54493554

IUPACmethyl 3-thiocyanatoprop-2-enoate
SMILESCOC(=O)C=CSC#N
InChIInChI=1S/C5H5NO2S/c1-8-5(7)2-3-9-4-6/h2-3H,1H3
InChIKeyXXMBUYBSZUCZHK-UHFFFAOYSA-N
MW143.17 g/mol
LogP0.89
Rot. Bonds2

About methyl 3-thiocyanatoprop-2-enoate

methyl 3-thiocyanatoprop-2-enoate (PubChem CID 54493554) has the molecular formula C5H5NO2S and a molecular weight of 143.17 g/mol. Its IUPAC name is methyl 3-thiocyanatoprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-thiocyanatoprop-2-enoate
PubChem CID54493554
Molecular FormulaC5H5NO2S
Molecular Weight143.17 g/mol
Exact Mass143.00
IUPAC Namemethyl 3-thiocyanatoprop-2-enoate
SMILESCOC(=O)C=CSC#N
InChIInChI=1S/C5H5NO2S/c1-8-5(7)2-3-9-4-6/h2-3H,1H3
InChIKeyXXMBUYBSZUCZHK-UHFFFAOYSA-N
XLogP0.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-thiocyanatoprop-2-enoate?
The IUPAC name of methyl 3-thiocyanatoprop-2-enoate (CID 54493554) is methyl 3-thiocyanatoprop-2-enoate.
What is the SMILES notation for methyl 3-thiocyanatoprop-2-enoate?
The canonical SMILES for methyl 3-thiocyanatoprop-2-enoate is COC(=O)C=CSC#N.
What is the InChIKey of methyl 3-thiocyanatoprop-2-enoate?
The InChIKey is XXMBUYBSZUCZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2S/c1-8-5(7)2-3-9-4-6/h2-3H,1H3.
What are the key properties of methyl 3-thiocyanatoprop-2-enoate?
methyl 3-thiocyanatoprop-2-enoate has a molecular weight of 143.17 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-thiocyanatoprop-2-enoate is sourced from PubChem (CID 54493554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).