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

C24H33FO3S — CID 140994262

IUPAC[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] nonanoate
SMILESCCCCCCCCC(=O)OC1CCC(C(C(=O)C2CC2)c2ccccc2F)S1
InChIInChI=1S/C24H33FO3S/c1-2-3-4-5-6-7-12-21(26)28-22-16-15-20(29-22)23(24(27)17-13-14-17)18-10-8-9-11-19(18)25/h8-11,17,20,22-23H,2-7,12-16H2,1H3
InChIKeyVLAJOFJVWBCOHY-UHFFFAOYSA-N
MW420.59 g/mol
LogP6.40
Rot. Bonds12

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

[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] nonanoate (PubChem CID 140994262) has the molecular formula C24H33FO3S and a molecular weight of 420.59 g/mol. Its IUPAC name is [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] nonanoate.

Molecular Properties

Compound Name[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] nonanoate
PubChem CID140994262
Molecular FormulaC24H33FO3S
Molecular Weight420.59 g/mol
Exact Mass420.21
IUPAC Name[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] nonanoate
SMILESCCCCCCCCC(=O)OC1CCC(C(C(=O)C2CC2)c2ccccc2F)S1
InChIInChI=1S/C24H33FO3S/c1-2-3-4-5-6-7-12-21(26)28-22-16-15-20(29-22)23(24(27)17-13-14-17)18-10-8-9-11-19(18)25/h8-11,17,20,22-23H,2-7,12-16H2,1H3
InChIKeyVLAJOFJVWBCOHY-UHFFFAOYSA-N
XLogP6.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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] nonanoate?
The IUPAC name of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] nonanoate (CID 140994262) is [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] nonanoate.
What is the SMILES notation for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] nonanoate?
The canonical SMILES for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] nonanoate is CCCCCCCCC(=O)OC1CCC(C(C(=O)C2CC2)c2ccccc2F)S1.
What is the InChIKey of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] nonanoate?
The InChIKey is VLAJOFJVWBCOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FO3S/c1-2-3-4-5-6-7-12-21(26)28-22-16-15-20(29-22)23(24(27)17-13-14-17)18-10-8-9-11-19(18)25/h8-11,17,20,22-23H,2-7,12-16H2,1H3.
What are the key properties of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] nonanoate?
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]thiolan-2-yl] nonanoate has a molecular weight of 420.59 g/mol, XLogP of 6.40, 12 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] nonanoate is sourced from PubChem (CID 140994262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).