[(Z)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate

C16H12FNO2S — CID 5400239

IUPAC[(Z)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate
SMILESO=C(O/N=C1/CCSc2ccccc21)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/b18-14-
InChIKeyOXQRVHUJZIEIEH-JXAWBTAJSA-N
MW301.34 g/mol
LogP3.88
Rot. Bonds2

About [(Z)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate

[(Z)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate (PubChem CID 5400239) has the molecular formula C16H12FNO2S and a molecular weight of 301.34 g/mol. Its IUPAC name is [(Z)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate.

Molecular Properties

Compound Name[(Z)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate
PubChem CID5400239
Molecular FormulaC16H12FNO2S
Molecular Weight301.34 g/mol
Exact Mass301.06
IUPAC Name[(Z)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate
SMILESO=C(O/N=C1/CCSc2ccccc21)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/b18-14-
InChIKeyOXQRVHUJZIEIEH-JXAWBTAJSA-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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Related Compounds

tetrahydro-4H-thiopyran-4-one O-benzoyloxime
CID 747398
2,3-dihydro-4H-thiochromen-4-one O-benzoyloxime
CID 5349236
6-Methyl-4-{[(4-methylbenzoyl)oxy]imino}thiochromane
CID 5869685
6-Methyl-4-{[(3-methylbenzoyl)oxy]imino}thiochromane
CID 5869686
4-{[(4-Fluorobenzoyl)oxy]imino}-6-methylthiochromane
CID 9559953
[(E)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate
CID 5732351
(e)-(2-Methyl-6,11-dihydrodibenzo[b,e]thiepin-11-ylidene)amino 3-fluorobenzoate
CID 135564023
[(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4-dichlorobenzoate
CID 5726904
2H,3H-benzo[e]thiin-4-ylideneazamethyl benzoate
CID 5729558
{[(2,3-dihydro-4H-1-benzothiopyran-4-ylidene)amino]oxy}(4-fluorophenyl)methanone
CID 746462
[(4E)-6-methyl-3,4-dihydro-2H-1-benzothiopyran-4-ylidene]amino 4-fluorobenzoate
CID 1482821
[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-chlorobenzoate
CID 5924499

Frequently Asked Questions

What is the IUPAC name of [(Z)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate?
The IUPAC name of [(Z)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate (CID 5400239) is [(Z)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate.
What is the SMILES notation for [(Z)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate?
The canonical SMILES for [(Z)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate is O=C(O/N=C1/CCSc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of [(Z)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate?
The InChIKey is OXQRVHUJZIEIEH-JXAWBTAJSA-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/b18-14-.
What are the key properties of [(Z)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate?
[(Z)-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 [(Z)-2,3-dihydrothiochromen-4-ylideneamino] 4-fluorobenzoate is sourced from PubChem (CID 5400239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).