ethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate

C14H23F3O3S2 — CID 102263067

IUPACethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate
SMILESCCOC(=O)CCCCC[C@H]([C@H]1SCCCS1=O)C(F)(F)F
InChIInChI=1S/C14H23F3O3S2/c1-2-20-12(18)8-5-3-4-7-11(14(15,16)17)13-21-9-6-10-22(13)19/h11,13H,2-10H2,1H3/t11-,13+,22?/m1/s1
InChIKeyOVTBQTBCDDKEOF-YZQUQHLXSA-N
MW360.46 g/mol
LogP3.89
Rot. Bonds8

About ethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate

ethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate (PubChem CID 102263067) has the molecular formula C14H23F3O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is ethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate.

Molecular Properties

Compound Nameethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate
PubChem CID102263067
Molecular FormulaC14H23F3O3S2
Molecular Weight360.46 g/mol
Exact Mass360.10
IUPAC Nameethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate
SMILESCCOC(=O)CCCCC[C@H]([C@H]1SCCCS1=O)C(F)(F)F
InChIInChI=1S/C14H23F3O3S2/c1-2-20-12(18)8-5-3-4-7-11(14(15,16)17)13-21-9-6-10-22(13)19/h11,13H,2-10H2,1H3/t11-,13+,22?/m1/s1
InChIKeyOVTBQTBCDDKEOF-YZQUQHLXSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.89
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

Ethyl 2-(1,3-dithian-2-yl)undecanoate
CID 172746761
Ethyl 2-(2-ethylhexyl)-1,3-dithiane-2-carboxylate
CID 11130529
Ethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate
CID 11369846

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate?
The IUPAC name of ethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate (CID 102263067) is ethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate.
What is the SMILES notation for ethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate?
The canonical SMILES for ethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate is CCOC(=O)CCCCC[C@H]([C@H]1SCCCS1=O)C(F)(F)F.
What is the InChIKey of ethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate?
The InChIKey is OVTBQTBCDDKEOF-YZQUQHLXSA-N. The full InChI is InChI=1S/C14H23F3O3S2/c1-2-20-12(18)8-5-3-4-7-11(14(15,16)17)13-21-9-6-10-22(13)19/h11,13H,2-10H2,1H3/t11-,13+,22?/m1/s1.
What are the key properties of ethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate?
ethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate has a molecular weight of 360.46 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate is sourced from PubChem (CID 102263067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).