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

C13H24F2O2S — CID 87340405

IUPACtert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate
SMILESCC(SCCCCCC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24F2O2S/c1-10(12(16)17-13(2,3)4)18-9-7-5-6-8-11(14)15/h10-11H,5-9H2,1-4H3
InChIKeyFVRCSJQXBDBKJO-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.28
Rot. Bonds8

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

tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate (PubChem CID 87340405) has the molecular formula C13H24F2O2S and a molecular weight of 282.40 g/mol. Its IUPAC name is tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate
PubChem CID87340405
Molecular FormulaC13H24F2O2S
Molecular Weight282.40 g/mol
Exact Mass282.15
IUPAC Nametert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate
SMILESCC(SCCCCCC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24F2O2S/c1-10(12(16)17-13(2,3)4)18-9-7-5-6-8-11(14)15/h10-11H,5-9H2,1-4H3
InChIKeyFVRCSJQXBDBKJO-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.28
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

methyl 2-(7,7-difluoroheptylsulfanyl)propanoate
CID 87341064
tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate
CID 87340637
tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate
CID 87340880
tert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate
CID 142319380
methyl 2-(6-fluoroheptylsulfanyl)propanoate
CID 87339905
tert-butyl 2-(2-methylbutylsulfanyl)propanoate
CID 103749760
[1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate
CID 174660175
tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate
CID 87340534
tert-butyl 2-butyloctanoate
CID 141041345
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87340823
propyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87341127
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87340108

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate?
The IUPAC name of tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate (CID 87340405) is tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate.
What is the SMILES notation for tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate?
The canonical SMILES for tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate is CC(SCCCCCC(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate?
The InChIKey is FVRCSJQXBDBKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2S/c1-10(12(16)17-13(2,3)4)18-9-7-5-6-8-11(14)15/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate?
tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate has a molecular weight of 282.40 g/mol, XLogP of 4.28, 8 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)propanoate is sourced from PubChem (CID 87340405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).