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

C14H25F3O2S — CID 87340397

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

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

butyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate (PubChem CID 87340397) has the molecular formula C14H25F3O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is butyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Namebutyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
PubChem CID87340397
Molecular FormulaC14H25F3O2S
Molecular Weight314.41 g/mol
Exact Mass314.15
IUPAC Namebutyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CCC)SCCCCC(F)(F)F
InChIInChI=1S/C14H25F3O2S/c1-3-5-10-19-13(18)12(8-4-2)20-11-7-6-9-14(15,16)17/h12H,3-11H2,1-2H3
InChIKeyKTEJVCBIZMEQBL-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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Frequently Asked Questions

What is the IUPAC name of butyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The IUPAC name of butyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate (CID 87340397) is butyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate.
What is the SMILES notation for butyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The canonical SMILES for butyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate is CCCCOC(=O)C(CCC)SCCCCC(F)(F)F.
What is the InChIKey of butyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The InChIKey is KTEJVCBIZMEQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2S/c1-3-5-10-19-13(18)12(8-4-2)20-11-7-6-9-14(15,16)17/h12H,3-11H2,1-2H3.
What are the key properties of butyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
butyl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate 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-(5,5,5-trifluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87340397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).