methyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate

C17H15FO2S2 — CID 87395693

IUPACmethyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate
SMILESCOC(=O)c1cccc(C2SCCS2)c1-c1ccc(F)cc1
InChIInChI=1S/C17H15FO2S2/c1-20-16(19)13-3-2-4-14(17-21-9-10-22-17)15(13)11-5-7-12(18)8-6-11/h2-8,17H,9-10H2,1H3
InChIKeyACVKOIMOTKJOHE-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.76
Rot. Bonds3

About methyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate

methyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate (PubChem CID 87395693) has the molecular formula C17H15FO2S2 and a molecular weight of 334.44 g/mol. Its IUPAC name is methyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate
PubChem CID87395693
Molecular FormulaC17H15FO2S2
Molecular Weight334.44 g/mol
Exact Mass334.05
IUPAC Namemethyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate
SMILESCOC(=O)c1cccc(C2SCCS2)c1-c1ccc(F)cc1
InChIInChI=1S/C17H15FO2S2/c1-20-16(19)13-3-2-4-14(17-21-9-10-22-17)15(13)11-5-7-12(18)8-6-11/h2-8,17H,9-10H2,1H3
InChIKeyACVKOIMOTKJOHE-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate?
The IUPAC name of methyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate (CID 87395693) is methyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate.
What is the SMILES notation for methyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate?
The canonical SMILES for methyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate is COC(=O)c1cccc(C2SCCS2)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate?
The InChIKey is ACVKOIMOTKJOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO2S2/c1-20-16(19)13-3-2-4-14(17-21-9-10-22-17)15(13)11-5-7-12(18)8-6-11/h2-8,17H,9-10H2,1H3.
What are the key properties of methyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate?
methyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate has a molecular weight of 334.44 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-dithiolan-2-yl)-2-(4-fluorophenyl)benzoate is sourced from PubChem (CID 87395693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).