ethyl 2-(6,6,6-trifluorohexylsulfanyl)heptanoate

C15H27F3O2S — CID 87340169

IUPACethyl 2-(6,6,6-trifluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C15H27F3O2S/c1-3-5-7-10-13(14(19)20-4-2)21-12-9-6-8-11-15(16,17)18/h13H,3-12H2,1-2H3
InChIKeySBCXEHXZTLBHNX-UHFFFAOYSA-N
MW328.44 g/mol
LogP5.35
Rot. Bonds12

About ethyl 2-(6,6,6-trifluorohexylsulfanyl)heptanoate

ethyl 2-(6,6,6-trifluorohexylsulfanyl)heptanoate (PubChem CID 87340169) has the molecular formula C15H27F3O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is ethyl 2-(6,6,6-trifluorohexylsulfanyl)heptanoate.

Molecular Properties

Compound Nameethyl 2-(6,6,6-trifluorohexylsulfanyl)heptanoate
PubChem CID87340169
Molecular FormulaC15H27F3O2S
Molecular Weight328.44 g/mol
Exact Mass328.17
IUPAC Nameethyl 2-(6,6,6-trifluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C15H27F3O2S/c1-3-5-7-10-13(14(19)20-4-2)21-12-9-6-8-11-15(16,17)18/h13H,3-12H2,1-2H3
InChIKeySBCXEHXZTLBHNX-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.35
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,6,6-trifluorohexylsulfanyl)heptanoate?
The IUPAC name of ethyl 2-(6,6,6-trifluorohexylsulfanyl)heptanoate (CID 87340169) is ethyl 2-(6,6,6-trifluorohexylsulfanyl)heptanoate.
What is the SMILES notation for ethyl 2-(6,6,6-trifluorohexylsulfanyl)heptanoate?
The canonical SMILES for ethyl 2-(6,6,6-trifluorohexylsulfanyl)heptanoate is CCCCCC(SCCCCCC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(6,6,6-trifluorohexylsulfanyl)heptanoate?
The InChIKey is SBCXEHXZTLBHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3O2S/c1-3-5-7-10-13(14(19)20-4-2)21-12-9-6-8-11-15(16,17)18/h13H,3-12H2,1-2H3.
What are the key properties of ethyl 2-(6,6,6-trifluorohexylsulfanyl)heptanoate?
ethyl 2-(6,6,6-trifluorohexylsulfanyl)heptanoate has a molecular weight of 328.44 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,6,6-trifluorohexylsulfanyl)heptanoate is sourced from PubChem (CID 87340169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).