butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate

C15H27F3O2S — CID 87340033

IUPACbutyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCCC(F)(F)F
InChIInChI=1S/C15H27F3O2S/c1-4-5-9-20-14(19)13(11-12(2)3)21-10-7-6-8-15(16,17)18/h12-13H,4-11H2,1-3H3
InChIKeyYGAAGPGXCSXVNA-UHFFFAOYSA-N
MW328.44 g/mol
LogP5.21
Rot. Bonds11

About butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate

butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate (PubChem CID 87340033) has the molecular formula C15H27F3O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Namebutyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
PubChem CID87340033
Molecular FormulaC15H27F3O2S
Molecular Weight328.44 g/mol
Exact Mass328.17
IUPAC Namebutyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCCC(F)(F)F
InChIInChI=1S/C15H27F3O2S/c1-4-5-9-20-14(19)13(11-12(2)3)21-10-7-6-8-15(16,17)18/h12-13H,4-11H2,1-3H3
InChIKeyYGAAGPGXCSXVNA-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.21
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 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The IUPAC name of butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate (CID 87340033) is butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate.
What is the SMILES notation for butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The canonical SMILES for butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate is CCCCOC(=O)C(CC(C)C)SCCCCC(F)(F)F.
What is the InChIKey of butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
The InChIKey is YGAAGPGXCSXVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3O2S/c1-4-5-9-20-14(19)13(11-12(2)3)21-10-7-6-8-15(16,17)18/h12-13H,4-11H2,1-3H3.
What are the key properties of butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate?
butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate has a molecular weight of 328.44 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87340033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).