(3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate

C17H12FNO2S — CID 71441516

IUPAC(3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate
SMILESC=CCc1ccc(C(=O)Oc2ccc(N=C=S)c(F)c2)cc1
InChIInChI=1S/C17H12FNO2S/c1-2-3-12-4-6-13(7-5-12)17(20)21-14-8-9-16(19-11-22)15(18)10-14/h2,4-10H,1,3H2
InChIKeyZZIAKCIQCNIYST-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.51
Rot. Bonds5

About (3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate

(3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate (PubChem CID 71441516) has the molecular formula C17H12FNO2S and a molecular weight of 313.35 g/mol. Its IUPAC name is (3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate.

Molecular Properties

Compound Name(3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate
PubChem CID71441516
Molecular FormulaC17H12FNO2S
Molecular Weight313.35 g/mol
Exact Mass313.06
IUPAC Name(3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate
SMILESC=CCc1ccc(C(=O)Oc2ccc(N=C=S)c(F)c2)cc1
InChIInChI=1S/C17H12FNO2S/c1-2-3-12-4-6-13(7-5-12)17(20)21-14-8-9-16(19-11-22)15(18)10-14/h2,4-10H,1,3H2
InChIKeyZZIAKCIQCNIYST-UHFFFAOYSA-N
XLogP4.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate?
The IUPAC name of (3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate (CID 71441516) is (3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate.
What is the SMILES notation for (3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate?
The canonical SMILES for (3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate is C=CCc1ccc(C(=O)Oc2ccc(N=C=S)c(F)c2)cc1.
What is the InChIKey of (3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate?
The InChIKey is ZZIAKCIQCNIYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2S/c1-2-3-12-4-6-13(7-5-12)17(20)21-14-8-9-16(19-11-22)15(18)10-14/h2,4-10H,1,3H2.
What are the key properties of (3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate?
(3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate has a molecular weight of 313.35 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate is sourced from PubChem (CID 71441516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).