tert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate

C15H29FO2S — CID 87340026

IUPACtert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate
SMILESCC(F)CCCCSC(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H29FO2S/c1-11(2)13(14(17)18-15(4,5)6)19-10-8-7-9-12(3)16/h11-13H,7-10H2,1-6H3
InChIKeyUCIFXXFLARHCON-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.61
Rot. Bonds8

About tert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate

tert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate (PubChem CID 87340026) has the molecular formula C15H29FO2S and a molecular weight of 292.46 g/mol. Its IUPAC name is tert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate
PubChem CID87340026
Molecular FormulaC15H29FO2S
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Nametert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate
SMILESCC(F)CCCCSC(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H29FO2S/c1-11(2)13(14(17)18-15(4,5)6)19-10-8-7-9-12(3)16/h11-13H,7-10H2,1-6H3
InChIKeyUCIFXXFLARHCON-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.61
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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Related Compounds

Propyl 2-(5-fluoropentylsulfanyl)-3-methylbutanoate
CID 87339694
Ethyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate
CID 87339705
Methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
CID 87339717
Tert-butyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate
CID 87339733
Butyl 2-(4-fluoroheptylsulfanyl)-3-methylbutanoate
CID 87339747
2-Methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
CID 87339781
2-Methylpropyl 2-(4-fluorobutylsulfanyl)-3-methylbutanoate
CID 87339782
Ethyl 2-(5-fluoroheptylsulfanyl)-3-methylbutanoate
CID 87339856
Methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate
CID 87339878
Butyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate
CID 87339881
Butyl 2-(3-fluoropropylsulfanyl)-3-methylbutanoate
CID 87339886
Methyl 2-(4-fluorohexylsulfanyl)-4-methylpentanoate
CID 87339887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate?
The IUPAC name of tert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate (CID 87340026) is tert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate is CC(F)CCCCSC(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate?
The InChIKey is UCIFXXFLARHCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FO2S/c1-11(2)13(14(17)18-15(4,5)6)19-10-8-7-9-12(3)16/h11-13H,7-10H2,1-6H3.
What are the key properties of tert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate?
tert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate has a molecular weight of 292.46 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87340026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).