methyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate

C12H11NO2S — CID 71449320

IUPACmethyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CSC#N
InChIInChI=1S/C12H11NO2S/c1-15-12(14)11(8-16-9-13)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3/b11-7+
InChIKeyWURRNMHDHBCEOL-YRNVUSSQSA-N
MW233.29 g/mol
LogP2.46
Rot. Bonds4

About methyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate

methyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate (PubChem CID 71449320) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is methyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate
PubChem CID71449320
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Namemethyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CSC#N
InChIInChI=1S/C12H11NO2S/c1-15-12(14)11(8-16-9-13)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3/b11-7+
InChIKeyWURRNMHDHBCEOL-YRNVUSSQSA-N
XLogP2.46
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.46
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 (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate (CID 71449320) is methyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate is COC(=O)/C(=C/c1ccccc1)CSC#N.
What is the InChIKey of methyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate?
The InChIKey is WURRNMHDHBCEOL-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-15-12(14)11(8-16-9-13)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3/b11-7+.
What are the key properties of methyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate?
methyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate has a molecular weight of 233.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate is sourced from PubChem (CID 71449320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).