(2,3-dihydrothiochromen-4-ylideneamino) 4-fluorobenzoate

C16H12FNO2S — CID 746462

IUPAC(2,3-dihydrothiochromen-4-ylideneamino) 4-fluorobenzoate
SMILESO=C(ON=C1CCSc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C16H12FNO2S/c17-12-7-5-11(6-8-12)16(19)20-18-14-9-10-21-15-4-2-1-3-13(14)15/h1-8H,9-10H2
InChIKeyOXQRVHUJZIEIEH-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.88
Rot. Bonds2

About (2,3-dihydrothiochromen-4-ylideneamino) 4-fluorobenzoate

(2,3-dihydrothiochromen-4-ylideneamino) 4-fluorobenzoate (PubChem CID 746462) has the molecular formula C16H12FNO2S and a molecular weight of 301.34 g/mol. Its IUPAC name is (2,3-dihydrothiochromen-4-ylideneamino) 4-fluorobenzoate.

Molecular Properties

Compound Name(2,3-dihydrothiochromen-4-ylideneamino) 4-fluorobenzoate
PubChem CID746462
Molecular FormulaC16H12FNO2S
Molecular Weight301.34 g/mol
Exact Mass301.06
IUPAC Name(2,3-dihydrothiochromen-4-ylideneamino) 4-fluorobenzoate
SMILESO=C(ON=C1CCSc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C16H12FNO2S/c17-12-7-5-11(6-8-12)16(19)20-18-14-9-10-21-15-4-2-1-3-13(14)15/h1-8H,9-10H2
InChIKeyOXQRVHUJZIEIEH-UHFFFAOYSA-N
XLogP3.88
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dihydrothiochromen-4-ylideneamino) 4-fluorobenzoate?
The IUPAC name of (2,3-dihydrothiochromen-4-ylideneamino) 4-fluorobenzoate (CID 746462) is (2,3-dihydrothiochromen-4-ylideneamino) 4-fluorobenzoate.
What is the SMILES notation for (2,3-dihydrothiochromen-4-ylideneamino) 4-fluorobenzoate?
The canonical SMILES for (2,3-dihydrothiochromen-4-ylideneamino) 4-fluorobenzoate is O=C(ON=C1CCSc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of (2,3-dihydrothiochromen-4-ylideneamino) 4-fluorobenzoate?
The InChIKey is OXQRVHUJZIEIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2S/c17-12-7-5-11(6-8-12)16(19)20-18-14-9-10-21-15-4-2-1-3-13(14)15/h1-8H,9-10H2.
What are the key properties of (2,3-dihydrothiochromen-4-ylideneamino) 4-fluorobenzoate?
(2,3-dihydrothiochromen-4-ylideneamino) 4-fluorobenzoate has a molecular weight of 301.34 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydrothiochromen-4-ylideneamino) 4-fluorobenzoate is sourced from PubChem (CID 746462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).