tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate

C14H26F2O2S — CID 87340637

IUPACtert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate
SMILESCCCC(SCCCCC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26F2O2S/c1-5-8-11(13(17)18-14(2,3)4)19-10-7-6-9-12(15)16/h11-12H,5-10H2,1-4H3
InChIKeyWUZSLZPBKKCELX-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.67
Rot. Bonds9

About tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate

tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate (PubChem CID 87340637) has the molecular formula C14H26F2O2S and a molecular weight of 296.42 g/mol. Its IUPAC name is tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate
PubChem CID87340637
Molecular FormulaC14H26F2O2S
Molecular Weight296.42 g/mol
Exact Mass296.16
IUPAC Nametert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate
SMILESCCCC(SCCCCC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26F2O2S/c1-5-8-11(13(17)18-14(2,3)4)19-10-7-6-9-12(15)16/h11-12H,5-10H2,1-4H3
InChIKeyWUZSLZPBKKCELX-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.67
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

tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate
CID 87340534
tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate
CID 87340962
tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate
CID 87340405
tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 87341099
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87340823
tert-butyl 2-(4,4,5,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87341752
2-(7,7-difluoroheptylsulfanyl)pentanoic acid
CID 87341983
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
CID 87340629
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87340108
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate?
The IUPAC name of tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate (CID 87340637) is tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate.
What is the SMILES notation for tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate?
The canonical SMILES for tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate is CCCC(SCCCCC(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate?
The InChIKey is WUZSLZPBKKCELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O2S/c1-5-8-11(13(17)18-14(2,3)4)19-10-7-6-9-12(15)16/h11-12H,5-10H2,1-4H3.
What are the key properties of tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate?
tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate has a molecular weight of 296.42 g/mol, XLogP of 4.67, 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)pentanoate is sourced from PubChem (CID 87340637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).