ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate

C15H25F5O2S — CID 87340075

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

About ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate

ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate (PubChem CID 87340075) has the molecular formula C15H25F5O2S and a molecular weight of 364.42 g/mol. Its IUPAC name is ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
PubChem CID87340075
Molecular FormulaC15H25F5O2S
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Nameethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
SMILESCCOC(=O)C(CC(C)C)SCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H25F5O2S/c1-4-22-13(21)12(10-11(2)3)23-9-7-5-6-8-14(16,17)15(18,19)20/h11-12H,4-10H2,1-3H3
InChIKeyACJYWMIEGCPMKF-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 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87340032
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
CID 87341357
ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87340848
methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340736
2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340950
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87340550
2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87342302
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093
2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid
CID 87340824
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate?
The IUPAC name of ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate (CID 87340075) is ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate?
The canonical SMILES for ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate is CCOC(=O)C(CC(C)C)SCCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate?
The InChIKey is ACJYWMIEGCPMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F5O2S/c1-4-22-13(21)12(10-11(2)3)23-9-7-5-6-8-14(16,17)15(18,19)20/h11-12H,4-10H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate?
ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)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 ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate is sourced from PubChem (CID 87340075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).