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

C25H35FO3S — CID 140994257

IUPAC[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC1CCC(C(C(=O)C2CC2)c2ccccc2F)S1
InChIInChI=1S/C25H35FO3S/c1-2-3-4-5-6-7-8-13-22(27)29-23-17-16-21(30-23)24(25(28)18-14-15-18)19-11-9-10-12-20(19)26/h9-12,18,21,23-24H,2-8,13-17H2,1H3
InChIKeyDUUQVJJTXROGKE-UHFFFAOYSA-N
MW434.62 g/mol
LogP6.79
Rot. Bonds13

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

[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] decanoate (PubChem CID 140994257) has the molecular formula C25H35FO3S and a molecular weight of 434.62 g/mol. Its IUPAC name is [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] decanoate.

Molecular Properties

Compound Name[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] decanoate
PubChem CID140994257
Molecular FormulaC25H35FO3S
Molecular Weight434.62 g/mol
Exact Mass434.23
IUPAC Name[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC1CCC(C(C(=O)C2CC2)c2ccccc2F)S1
InChIInChI=1S/C25H35FO3S/c1-2-3-4-5-6-7-8-13-22(27)29-23-17-16-21(30-23)24(25(28)18-14-15-18)19-11-9-10-12-20(19)26/h9-12,18,21,23-24H,2-8,13-17H2,1H3
InChIKeyDUUQVJJTXROGKE-UHFFFAOYSA-N
XLogP6.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] decanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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
Ethyl 5-(4-fluorophenyl)-6-oxoheptanoate
CID 178185730
ethyl (2S,5S)-2-benzyl-5-fluoro-4,4-dimethyl-3-oxothiolane-2-carboxylate
CID 9995540

Frequently Asked Questions

What is the IUPAC name of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] decanoate?
The IUPAC name of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] decanoate (CID 140994257) is [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] decanoate.
What is the SMILES notation for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] decanoate?
The canonical SMILES for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] decanoate is CCCCCCCCCC(=O)OC1CCC(C(C(=O)C2CC2)c2ccccc2F)S1.
What is the InChIKey of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] decanoate?
The InChIKey is DUUQVJJTXROGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FO3S/c1-2-3-4-5-6-7-8-13-22(27)29-23-17-16-21(30-23)24(25(28)18-14-15-18)19-11-9-10-12-20(19)26/h9-12,18,21,23-24H,2-8,13-17H2,1H3.
What are the key properties of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] decanoate?
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] decanoate has a molecular weight of 434.62 g/mol, XLogP of 6.79, 13 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] decanoate is sourced from PubChem (CID 140994257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).