tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate

C14H26F2O2S — CID 87341950

IUPACtert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
SMILESCC(C)C(SCCCC(C)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26F2O2S/c1-10(2)11(12(17)18-13(3,4)5)19-9-7-8-14(6,15)16/h10-11H,7-9H2,1-6H3
InChIKeyXQMUHRZZZXCONB-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.52
Rot. Bonds7

About tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate

tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate (PubChem CID 87341950) has the molecular formula C14H26F2O2S and a molecular weight of 296.42 g/mol. Its IUPAC name is tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
PubChem CID87341950
Molecular FormulaC14H26F2O2S
Molecular Weight296.42 g/mol
Exact Mass296.16
IUPAC Nametert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
SMILESCC(C)C(SCCCC(C)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26F2O2S/c1-10(2)11(12(17)18-13(3,4)5)19-9-7-8-14(6,15)16/h10-11H,7-9H2,1-6H3
InChIKeyXQMUHRZZZXCONB-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.52
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

2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid
CID 87340152
methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
CID 87339717
tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate
CID 87340880
2-(4,4-difluoropentylsulfanyl)butanoic acid
CID 87340871
2-(4,4-difluoropentylsulfanyl)pentanoic acid
CID 87341853
methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340736
propyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87341127
ethyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
CID 87342399
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340950
propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
CID 87340629
2-methylpropyl 3-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoate
CID 87342224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
The IUPAC name of tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate (CID 87341950) is tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate is CC(C)C(SCCCC(C)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
The InChIKey is XQMUHRZZZXCONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O2S/c1-10(2)11(12(17)18-13(3,4)5)19-9-7-8-14(6,15)16/h10-11H,7-9H2,1-6H3.
What are the key properties of tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate?
tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate has a molecular weight of 296.42 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 87341950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).