tert-butyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate

C15H28F2O2S — CID 87341805

IUPACtert-butyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCCCC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28F2O2S/c1-11(2)10-12(14(18)19-15(3,4)5)20-9-7-6-8-13(16)17/h11-13H,6-10H2,1-5H3
InChIKeyGKWYMPVGVUGSSK-UHFFFAOYSA-N
MW310.45 g/mol
LogP4.91
Rot. Bonds9

About tert-butyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate

tert-butyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate (PubChem CID 87341805) has the molecular formula C15H28F2O2S and a molecular weight of 310.45 g/mol. Its IUPAC name is tert-butyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate
PubChem CID87341805
Molecular FormulaC15H28F2O2S
Molecular Weight310.45 g/mol
Exact Mass310.18
IUPAC Nametert-butyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate
SMILESCC(C)CC(SCCCCC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28F2O2S/c1-11(2)10-12(14(18)19-15(3,4)5)20-9-7-6-8-13(16)17/h11-13H,6-10H2,1-5H3
InChIKeyGKWYMPVGVUGSSK-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 54.91
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-(5,5-difluoropentylsulfanyl)-4-methylpentanoate?
The IUPAC name of tert-butyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate (CID 87341805) is tert-butyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate is CC(C)CC(SCCCCC(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate?
The InChIKey is GKWYMPVGVUGSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2O2S/c1-11(2)10-12(14(18)19-15(3,4)5)20-9-7-6-8-13(16)17/h11-13H,6-10H2,1-5H3.
What are the key properties of tert-butyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate?
tert-butyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate has a molecular weight of 310.45 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate is sourced from PubChem (CID 87341805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).