butyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate

C15H27F3O2S — CID 87339700

IUPACbutyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
SMILESCCCCOC(=O)C(CCCC)SCCCCC(F)(F)F
InChIInChI=1S/C15H27F3O2S/c1-3-5-9-13(14(19)20-11-6-4-2)21-12-8-7-10-15(16,17)18/h13H,3-12H2,1-2H3
InChIKeyCMPQNIRODSFQAJ-UHFFFAOYSA-N
MW328.44 g/mol
LogP5.35
Rot. Bonds12

About butyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate

butyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate (PubChem CID 87339700) has the molecular formula C15H27F3O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is butyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate.

Molecular Properties

Compound Namebutyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
PubChem CID87339700
Molecular FormulaC15H27F3O2S
Molecular Weight328.44 g/mol
Exact Mass328.17
IUPAC Namebutyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
SMILESCCCCOC(=O)C(CCCC)SCCCCC(F)(F)F
InChIInChI=1S/C15H27F3O2S/c1-3-5-9-13(14(19)20-11-6-4-2)21-12-8-7-10-15(16,17)18/h13H,3-12H2,1-2H3
InChIKeyCMPQNIRODSFQAJ-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 butyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate?
The IUPAC name of butyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate (CID 87339700) is butyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate.
What is the SMILES notation for butyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate?
The canonical SMILES for butyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate is CCCCOC(=O)C(CCCC)SCCCCC(F)(F)F.
What is the InChIKey of butyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate?
The InChIKey is CMPQNIRODSFQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3O2S/c1-3-5-9-13(14(19)20-11-6-4-2)21-12-8-7-10-15(16,17)18/h13H,3-12H2,1-2H3.
What are the key properties of butyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate?
butyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate 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 butyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate is sourced from PubChem (CID 87339700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).