[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate

C17H19FO3S — CID 141055043

IUPAC[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate
SMILESCC(=O)OC1CCC(C(C(=O)C2CC2)c2ccccc2F)S1
InChIInChI=1S/C17H19FO3S/c1-10(19)21-15-9-8-14(22-15)16(17(20)11-6-7-11)12-4-2-3-5-13(12)18/h2-5,11,14-16H,6-9H2,1H3
InChIKeyKLBVXMMCOOLKNR-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.67
Rot. Bonds5

About [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate

[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate (PubChem CID 141055043) has the molecular formula C17H19FO3S and a molecular weight of 322.40 g/mol. Its IUPAC name is [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate.

Molecular Properties

Compound Name[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate
PubChem CID141055043
Molecular FormulaC17H19FO3S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate
SMILESCC(=O)OC1CCC(C(C(=O)C2CC2)c2ccccc2F)S1
InChIInChI=1S/C17H19FO3S/c1-10(19)21-15-9-8-14(22-15)16(17(20)11-6-7-11)12-4-2-3-5-13(12)18/h2-5,11,14-16H,6-9H2,1H3
InChIKeyKLBVXMMCOOLKNR-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-beta-Carbomethoxy-3-alpha-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422762
methyl (2R,3R)-3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422773
2-beta-Carbomethoxy-3-beta-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422778
methyl (2R,3S)-3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422785
2(3H)-Furanone, dihydro-4-phenyl-3-(((phenylmethyl)thio)methyl)-
CID 3062475
Methyl 3-phenyl-3-(2-phenyl-1,3-dithiolan-2-yl)propanoate
CID 372634
ethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate
CID 102081195
ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate
CID 102081196
Ethyl 2-(allylthio)-2-(2-tolyl)pent-4-enoate
CID 126961897
tert-Butyl 2-(allylthio)-2-(4-fluorophenyl)pent-4-enoate
CID 126961926
[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] (1R,3S,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 134925437
[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 134925438

Frequently Asked Questions

What is the IUPAC name of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate?
The IUPAC name of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate (CID 141055043) is [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate.
What is the SMILES notation for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate?
The canonical SMILES for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate is CC(=O)OC1CCC(C(C(=O)C2CC2)c2ccccc2F)S1.
What is the InChIKey of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate?
The InChIKey is KLBVXMMCOOLKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO3S/c1-10(19)21-15-9-8-14(22-15)16(17(20)11-6-7-11)12-4-2-3-5-13(12)18/h2-5,11,14-16H,6-9H2,1H3.
What are the key properties of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate?
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate has a molecular weight of 322.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] acetate is sourced from PubChem (CID 141055043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).