tert-butyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate

C15H29FO2S — CID 87342043

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

About tert-butyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate

tert-butyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate (PubChem CID 87342043) has the molecular formula C15H29FO2S and a molecular weight of 292.46 g/mol. Its IUPAC name is tert-butyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate
PubChem CID87342043
Molecular FormulaC15H29FO2S
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Nametert-butyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCCC(C)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29FO2S/c1-11(2)10-13(14(17)18-15(4,5)6)19-9-7-8-12(3)16/h11-13H,7-10H2,1-6H3
InChIKeyAQQQYRPYLVCDQV-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate?
The IUPAC name of tert-butyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate (CID 87342043) is tert-butyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate is CC(C)CC(SCCCC(C)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate?
The InChIKey is AQQQYRPYLVCDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FO2S/c1-11(2)10-13(14(17)18-15(4,5)6)19-9-7-8-12(3)16/h11-13H,7-10H2,1-6H3.
What are the key properties of tert-butyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate?
tert-butyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate 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-(4-fluoropentylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87342043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).