tert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate

C15H28F2O2S — CID 87339932

IUPACtert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate
SMILESCCCC(SCCCCCC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28F2O2S/c1-5-9-12(14(18)19-15(2,3)4)20-11-8-6-7-10-13(16)17/h12-13H,5-11H2,1-4H3
InChIKeyBATSDGRKRUMVHX-UHFFFAOYSA-N
MW310.45 g/mol
LogP5.06
Rot. Bonds10

About tert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate

tert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate (PubChem CID 87339932) has the molecular formula C15H28F2O2S and a molecular weight of 310.45 g/mol. Its IUPAC name is tert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate
PubChem CID87339932
Molecular FormulaC15H28F2O2S
Molecular Weight310.45 g/mol
Exact Mass310.18
IUPAC Nametert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate
SMILESCCCC(SCCCCCC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28F2O2S/c1-5-9-12(14(18)19-15(2,3)4)20-11-8-6-7-10-13(16)17/h12-13H,5-11H2,1-4H3
InChIKeyBATSDGRKRUMVHX-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.45
LogP ≤ 55.06
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-(6,6-difluorohexylsulfanyl)pentanoate?
The IUPAC name of tert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate (CID 87339932) is tert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate.
What is the SMILES notation for tert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate?
The canonical SMILES for tert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate is CCCC(SCCCCCC(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate?
The InChIKey is BATSDGRKRUMVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2O2S/c1-5-9-12(14(18)19-15(2,3)4)20-11-8-6-7-10-13(16)17/h12-13H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate?
tert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate has a molecular weight of 310.45 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate is sourced from PubChem (CID 87339932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).