methyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate

C14H13NO2S — CID 71458307

IUPACmethyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C/c1ccccc1)CSC#N
InChIInChI=1S/C14H13NO2S/c1-17-14(16)13(10-18-11-15)9-5-8-12-6-3-2-4-7-12/h2-9H,10H2,1H3/b8-5+,13-9+
InChIKeyKTNCSQXRLHHXHK-BHHNFLQBSA-N
MW259.33 g/mol
LogP3.01
Rot. Bonds5

About methyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate

methyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate (PubChem CID 71458307) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is methyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate
PubChem CID71458307
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Namemethyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C/c1ccccc1)CSC#N
InChIInChI=1S/C14H13NO2S/c1-17-14(16)13(10-18-11-15)9-5-8-12-6-3-2-4-7-12/h2-9H,10H2,1H3/b8-5+,13-9+
InChIKeyKTNCSQXRLHHXHK-BHHNFLQBSA-N
XLogP3.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.01
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Methyl Cinnamate
CID 637520
2-Propenoic acid, 3-phenyl-, methyl ester
CID 7644
Methyl cinnamate, (Z)-
CID 6428458
Methyl 2-cyano-3-phenyl-2-propenoate
CID 674252
Methyl 3-(benzylthio)propionate
CID 220052
Methyl (benzylthio)acetate
CID 562502
methyl (Z)-3-phenyl-2-(thiocyanatomethyl)prop-2-enoate
CID 71449320
methyl (Z)-3-(4-fluorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 71449321
methyl (Z)-3-(4-chlorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 71454711
methyl (Z)-3-(2-bromophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 71454712
methyl (Z)-3-(4-bromophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 71458309
methyl (Z)-3-(p-tolyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 71460158

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate (CID 71458307) is methyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate is COC(=O)/C(=C/C=C/c1ccccc1)CSC#N.
What is the InChIKey of methyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate?
The InChIKey is KTNCSQXRLHHXHK-BHHNFLQBSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-17-14(16)13(10-18-11-15)9-5-8-12-6-3-2-4-7-12/h2-9H,10H2,1H3/b8-5+,13-9+.
What are the key properties of methyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate?
methyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate has a molecular weight of 259.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-5-phenyl-2-(thiocyanatomethyl)penta-2,4-dienoate is sourced from PubChem (CID 71458307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).