ethyl 8-(trifluoromethylsulfanyl)octanoate

C11H19F3O2S — CID 162411593

IUPACethyl 8-(trifluoromethylsulfanyl)octanoate
SMILESCCOC(=O)CCCCCCCSC(F)(F)F
InChIInChI=1S/C11H19F3O2S/c1-2-16-10(15)8-6-4-3-5-7-9-17-11(12,13)14/h2-9H2,1H3
InChIKeyXEPWLCYKQUYHKW-UHFFFAOYSA-N
MW272.33 g/mol
LogP4.14
Rot. Bonds9

About ethyl 8-(trifluoromethylsulfanyl)octanoate

ethyl 8-(trifluoromethylsulfanyl)octanoate (PubChem CID 162411593) has the molecular formula C11H19F3O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is ethyl 8-(trifluoromethylsulfanyl)octanoate.

Molecular Properties

Compound Nameethyl 8-(trifluoromethylsulfanyl)octanoate
PubChem CID162411593
Molecular FormulaC11H19F3O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Nameethyl 8-(trifluoromethylsulfanyl)octanoate
SMILESCCOC(=O)CCCCCCCSC(F)(F)F
InChIInChI=1S/C11H19F3O2S/c1-2-16-10(15)8-6-4-3-5-7-9-17-11(12,13)14/h2-9H2,1H3
InChIKeyXEPWLCYKQUYHKW-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Oxa-6-thiacycloheptadecan-17-one
CID 137251
1-Oxa-6-thiacyclopentadecan-15-one
CID 137173
7-Thia-15-pentadecanolide
CID 10634975
Methyl 11-(methylsulfanyl)undecanoate
CID 15934917
6-(Trifluoromethylthio)hexanoic acid ethyl ester
CID 122376065
2-Methylthioethyl palmitate
CID 263209
1-Oxa-6-thiacyclohexadecan-16-one
CID 18799197
1-Oxa-5-thiacyclohexadecan-16-one
CID 19702287
Methyl 7-(10-fluorodecylsulfanyl)heptanoate
CID 85958223
Methyl 10-(7-fluoroheptylsulfanyl)decanoate
CID 85958225
Methyl 8-(9-fluorononylsulfanyl)octanoate
CID 101270806
Methyl 9-(8-fluorooctylsulfanyl)nonanoate
CID 101270807

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(trifluoromethylsulfanyl)octanoate?
The IUPAC name of ethyl 8-(trifluoromethylsulfanyl)octanoate (CID 162411593) is ethyl 8-(trifluoromethylsulfanyl)octanoate.
What is the SMILES notation for ethyl 8-(trifluoromethylsulfanyl)octanoate?
The canonical SMILES for ethyl 8-(trifluoromethylsulfanyl)octanoate is CCOC(=O)CCCCCCCSC(F)(F)F.
What is the InChIKey of ethyl 8-(trifluoromethylsulfanyl)octanoate?
The InChIKey is XEPWLCYKQUYHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2S/c1-2-16-10(15)8-6-4-3-5-7-9-17-11(12,13)14/h2-9H2,1H3.
What are the key properties of ethyl 8-(trifluoromethylsulfanyl)octanoate?
ethyl 8-(trifluoromethylsulfanyl)octanoate has a molecular weight of 272.33 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(trifluoromethylsulfanyl)octanoate is sourced from PubChem (CID 162411593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).