tert-butyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate

C16H31FO2S — CID 87340052

IUPACtert-butyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCCCC(C)F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31FO2S/c1-12(2)11-14(15(18)19-16(4,5)6)20-10-8-7-9-13(3)17/h12-14H,7-11H2,1-6H3
InChIKeyLDIAFACZBICLGC-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.00
Rot. Bonds9

About tert-butyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate

tert-butyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate (PubChem CID 87340052) has the molecular formula C16H31FO2S and a molecular weight of 306.49 g/mol. Its IUPAC name is tert-butyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate
PubChem CID87340052
Molecular FormulaC16H31FO2S
Molecular Weight306.49 g/mol
Exact Mass306.20
IUPAC Nametert-butyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCCCC(C)F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31FO2S/c1-12(2)11-14(15(18)19-16(4,5)6)20-10-8-7-9-13(3)17/h12-14H,7-11H2,1-6H3
InChIKeyLDIAFACZBICLGC-UHFFFAOYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.00
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 tert-butyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate?
The IUPAC name of tert-butyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate (CID 87340052) is tert-butyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate is CC(C)CC(SCCCCC(C)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate?
The InChIKey is LDIAFACZBICLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FO2S/c1-12(2)11-14(15(18)19-16(4,5)6)20-10-8-7-9-13(3)17/h12-14H,7-11H2,1-6H3.
What are the key properties of tert-butyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate?
tert-butyl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate has a molecular weight of 306.49 g/mol, XLogP of 5.00, 9 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)-4-methylpentanoate is sourced from PubChem (CID 87340052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).