2-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate

C18H15NO2S — CID 6475989

IUPAC2-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCc1ccc(N=C=S)cc1
InChIInChI=1S/C18H15NO2S/c20-18(11-8-15-4-2-1-3-5-15)21-13-12-16-6-9-17(10-7-16)19-14-22/h1-11H,12-13H2/b11-8+
InChIKeyYRBIVCGNTDEEMK-DHZHZOJOSA-N
MW309.39 g/mol
LogP4.22
Rot. Bonds6

About 2-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate

2-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate (PubChem CID 6475989) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate
PubChem CID6475989
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name2-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCCc1ccc(N=C=S)cc1
InChIInChI=1S/C18H15NO2S/c20-18(11-8-15-4-2-1-3-5-15)21-13-12-16-6-9-17(10-7-16)19-14-22/h1-11H,12-13H2/b11-8+
InChIKeyYRBIVCGNTDEEMK-DHZHZOJOSA-N
XLogP4.22
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 2-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate (CID 6475989) is 2-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 2-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCCc1ccc(N=C=S)cc1.
What is the InChIKey of 2-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate?
The InChIKey is YRBIVCGNTDEEMK-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H15NO2S/c20-18(11-8-15-4-2-1-3-5-15)21-13-12-16-6-9-17(10-7-16)19-14-22/h1-11H,12-13H2/b11-8+.
What are the key properties of 2-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate?
2-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate has a molecular weight of 309.39 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isothiocyanatophenyl)ethyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6475989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).