butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate

C14H25F3O2S — CID 87341496

IUPACbutyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
SMILESCCCCOC(=O)C(CCCC)SCCCC(F)(F)F
InChIInChI=1S/C14H25F3O2S/c1-3-5-8-12(13(18)19-10-6-4-2)20-11-7-9-14(15,16)17/h12H,3-11H2,1-2H3
InChIKeyREYYPICADSHFTE-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.96
Rot. Bonds11

About butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate

butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate (PubChem CID 87341496) has the molecular formula C14H25F3O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate.

Molecular Properties

Compound Namebutyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
PubChem CID87341496
Molecular FormulaC14H25F3O2S
Molecular Weight314.41 g/mol
Exact Mass314.15
IUPAC Namebutyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
SMILESCCCCOC(=O)C(CCCC)SCCCC(F)(F)F
InChIInChI=1S/C14H25F3O2S/c1-3-5-8-12(13(18)19-10-6-4-2)20-11-7-9-14(15,16)17/h12H,3-11H2,1-2H3
InChIKeyREYYPICADSHFTE-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.96
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

ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
2-methylpropyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342202
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851
butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87341290
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
butyl 2-(5-fluoropentylsulfanyl)hexanoate
CID 87342064
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
butyl 2-(4-fluorohexylsulfanyl)hexanoate
CID 87341682

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate?
The IUPAC name of butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate (CID 87341496) is butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate.
What is the SMILES notation for butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate?
The canonical SMILES for butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate is CCCCOC(=O)C(CCCC)SCCCC(F)(F)F.
What is the InChIKey of butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate?
The InChIKey is REYYPICADSHFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2S/c1-3-5-8-12(13(18)19-10-6-4-2)20-11-7-9-14(15,16)17/h12H,3-11H2,1-2H3.
What are the key properties of butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate?
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate has a molecular weight of 314.41 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate is sourced from PubChem (CID 87341496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).