[2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

C18H15FO3S2 — CID 7744518

IUPAC[2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESO=C(OCC(=O)c1ccccc1F)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C18H15FO3S2/c19-15-4-2-1-3-14(15)16(20)11-22-17(21)12-5-7-13(8-6-12)18-23-9-10-24-18/h1-8,18H,9-11H2
InChIKeyPHVFTYAUBGSVSZ-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.34
Rot. Bonds5

About [2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

[2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744518) has the molecular formula C18H15FO3S2 and a molecular weight of 362.45 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744518
Molecular FormulaC18H15FO3S2
Molecular Weight362.45 g/mol
Exact Mass362.04
IUPAC Name[2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESO=C(OCC(=O)c1ccccc1F)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C18H15FO3S2/c19-15-4-2-1-3-14(15)16(20)11-22-17(21)12-5-7-13(8-6-12)18-23-9-10-24-18/h1-8,18H,9-11H2
InChIKeyPHVFTYAUBGSVSZ-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8536807
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417661
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 41216315
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744221
(2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate
CID 8595075
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744242
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744194
[2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744457
3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate
CID 78535520
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 9457015
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744451
[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8594859

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744518) is [2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is O=C(OCC(=O)c1ccccc1F)c1ccc(C2SCCS2)cc1.
What is the InChIKey of [2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is PHVFTYAUBGSVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO3S2/c19-15-4-2-1-3-14(15)16(20)11-22-17(21)12-5-7-13(8-6-12)18-23-9-10-24-18/h1-8,18H,9-11H2.
What are the key properties of [2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 362.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).