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

C15H25F5O2S — CID 87340032

IUPACbutyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H25F5O2S/c1-4-5-8-22-13(21)12(10-11(2)3)23-9-6-7-14(16,17)15(18,19)20/h11-12H,4-10H2,1-3H3
InChIKeyBQLNGEORQLQTOF-UHFFFAOYSA-N
MW364.42 g/mol
LogP5.46
Rot. Bonds11

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

butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate (PubChem CID 87340032) has the molecular formula C15H25F5O2S and a molecular weight of 364.42 g/mol. Its IUPAC name is butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Namebutyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
PubChem CID87340032
Molecular FormulaC15H25F5O2S
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Namebutyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
SMILESCCCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H25F5O2S/c1-4-5-8-22-13(21)12(10-11(2)3)23-9-6-7-14(16,17)15(18,19)20/h11-12H,4-10H2,1-3H3
InChIKeyBQLNGEORQLQTOF-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
CID 87341357
butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87341290
ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
CID 87340075
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87341836
2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
CID 87342007
ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87340848
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
CID 87340048
2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 154371919

Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
The IUPAC name of butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate (CID 87340032) is butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate.
What is the SMILES notation for butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
The canonical SMILES for butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate is CCCCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)(F)F.
What is the InChIKey of butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
The InChIKey is BQLNGEORQLQTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F5O2S/c1-4-5-8-22-13(21)12(10-11(2)3)23-9-6-7-14(16,17)15(18,19)20/h11-12H,4-10H2,1-3H3.
What are the key properties of butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate?
butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate has a molecular weight of 364.42 g/mol, XLogP of 5.46, 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-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87340032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).