butyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate

C15H25F5O2S — CID 87339881

IUPACbutyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate
SMILESCCCCOC(=O)C(SCCCC(F)(F)C(F)C(F)F)C(C)C
InChIInChI=1S/C15H25F5O2S/c1-4-5-8-22-14(21)11(10(2)3)23-9-6-7-15(19,20)12(16)13(17)18/h10-13H,4-9H2,1-3H3
InChIKeyLGCSAKYYRZRGOB-UHFFFAOYSA-N
MW364.42 g/mol
LogP5.11
Rot. Bonds12

About butyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate

butyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate (PubChem CID 87339881) has the molecular formula C15H25F5O2S and a molecular weight of 364.42 g/mol. Its IUPAC name is butyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate.

Molecular Properties

Compound Namebutyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate
PubChem CID87339881
Molecular FormulaC15H25F5O2S
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Namebutyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate
SMILESCCCCOC(=O)C(SCCCC(F)(F)C(F)C(F)F)C(C)C
InChIInChI=1S/C15H25F5O2S/c1-4-5-8-22-14(21)11(10(2)3)23-9-6-7-15(19,20)12(16)13(17)18/h10-13H,4-9H2,1-3H3
InChIKeyLGCSAKYYRZRGOB-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.11
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 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate?
The IUPAC name of butyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate (CID 87339881) is butyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate.
What is the SMILES notation for butyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate?
The canonical SMILES for butyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate is CCCCOC(=O)C(SCCCC(F)(F)C(F)C(F)F)C(C)C.
What is the InChIKey of butyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate?
The InChIKey is LGCSAKYYRZRGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F5O2S/c1-4-5-8-22-14(21)11(10(2)3)23-9-6-7-15(19,20)12(16)13(17)18/h10-13H,4-9H2,1-3H3.
What are the key properties of butyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate?
butyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate has a molecular weight of 364.42 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate is sourced from PubChem (CID 87339881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).