tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate

C13H21F5O2S — CID 87340880

IUPACtert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate
SMILESCC(SCCCCC(F)(F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21F5O2S/c1-9(10(19)20-11(2,3)4)21-8-6-5-7-12(14,15)13(16,17)18/h9H,5-8H2,1-4H3
InChIKeyWRJFEDOKPAKMEQ-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.82
Rot. Bonds7

About tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate

tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate (PubChem CID 87340880) has the molecular formula C13H21F5O2S and a molecular weight of 336.37 g/mol. Its IUPAC name is tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate
PubChem CID87340880
Molecular FormulaC13H21F5O2S
Molecular Weight336.37 g/mol
Exact Mass336.12
IUPAC Nametert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate
SMILESCC(SCCCCC(F)(F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21F5O2S/c1-9(10(19)20-11(2,3)4)21-8-6-5-7-12(14,15)13(16,17)18/h9H,5-8H2,1-4H3
InChIKeyWRJFEDOKPAKMEQ-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.82
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

tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate
CID 87340405
tert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate
CID 142319380
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate
CID 87342242
ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
CID 87340075
propyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87341127
tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
CID 87341950
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87340550
2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid
CID 87340824
butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87340032
tert-butyl 2-(2-methylbutylsulfanyl)propanoate
CID 103749760
methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340736
tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate
CID 123830469

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate?
The IUPAC name of tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate (CID 87340880) is tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate.
What is the SMILES notation for tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate?
The canonical SMILES for tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate is CC(SCCCCC(F)(F)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate?
The InChIKey is WRJFEDOKPAKMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F5O2S/c1-9(10(19)20-11(2,3)4)21-8-6-5-7-12(14,15)13(16,17)18/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate?
tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate has a molecular weight of 336.37 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate is sourced from PubChem (CID 87340880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).