methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate

C6H7NO2S — CID 19374726

IUPACmethyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate
SMILESCOC(=O)/C=C/SCC#N
InChIInChI=1S/C6H7NO2S/c1-9-6(8)2-4-10-5-3-7/h2,4H,5H2,1H3/b4-2+
InChIKeyCLSRAIRDOMYZIE-DUXPYHPUSA-N
MW157.19 g/mol
LogP0.93
Rot. Bonds3

About methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate

methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate (PubChem CID 19374726) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate
PubChem CID19374726
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Namemethyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate
SMILESCOC(=O)/C=C/SCC#N
InChIInChI=1S/C6H7NO2S/c1-9-6(8)2-4-10-5-3-7/h2,4H,5H2,1H3/b4-2+
InChIKeyCLSRAIRDOMYZIE-DUXPYHPUSA-N
XLogP0.93
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (E)-3-(cyanomethylsulfanyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate (CID 19374726) is methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate is COC(=O)/C=C/SCC#N.
What is the InChIKey of methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate?
The InChIKey is CLSRAIRDOMYZIE-DUXPYHPUSA-N. The full InChI is InChI=1S/C6H7NO2S/c1-9-6(8)2-4-10-5-3-7/h2,4H,5H2,1H3/b4-2+.
What are the key properties of methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate?
methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate has a molecular weight of 157.19 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate is sourced from PubChem (CID 19374726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).