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

C15H25F5O2S — CID 87339993

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

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

butyl 3-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoate (PubChem CID 87339993) has the molecular formula C15H25F5O2S and a molecular weight of 364.42 g/mol. Its IUPAC name is butyl 3-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoate.

Molecular Properties

Compound Namebutyl 3-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoate
PubChem CID87339993
Molecular FormulaC15H25F5O2S
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Namebutyl 3-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoate
SMILESCCCCOC(=O)C(SCCCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C15H25F5O2S/c1-4-5-9-22-13(21)12(11(2)3)23-10-7-6-8-14(16,17)15(18,19)20/h11-12H,4-10H2,1-3H3
InChIKeyVTTJUFBKMRWMQC-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

Ethyl 3-butylsulfanyl-4,4,4-trifluorobutanoate
CID 14062055
Ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate
CID 14062057
3-(Ethylthiocarbonyl)-4,4,5,5,5-pentafluoropentanoic acid ethyl ester
CID 101355877
2-Methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11219492
Propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate
CID 18434482
Thiepan-4-ylmethyl 2,2-difluoropropanoate
CID 70848253
Ethyl 2-(4,4-difluoroheptylsulfanyl)pentanoate
CID 87339665
Methyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87339668
Butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)pentanoate
CID 87339669
2-Methylpropyl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87339689
2-Methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87339690
Propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
CID 87339694

Frequently Asked Questions

What is the IUPAC name of butyl 3-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoate?
The IUPAC name of butyl 3-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoate (CID 87339993) is butyl 3-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoate.
What is the SMILES notation for butyl 3-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoate?
The canonical SMILES for butyl 3-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoate is CCCCOC(=O)C(SCCCCC(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of butyl 3-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoate?
The InChIKey is VTTJUFBKMRWMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F5O2S/c1-4-5-9-22-13(21)12(11(2)3)23-10-7-6-8-14(16,17)15(18,19)20/h11-12H,4-10H2,1-3H3.
What are the key properties of butyl 3-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoate?
butyl 3-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoate 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 3-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoate is sourced from PubChem (CID 87339993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).