tert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate

C13H24F2O2S — CID 87339994

IUPACtert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate
SMILESCCC(F)(F)CCCSC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24F2O2S/c1-6-13(14,15)8-7-9-18-10(2)11(16)17-12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyPLFCGZAONLGZOA-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.28
Rot. Bonds7

About tert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate

tert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate (PubChem CID 87339994) has the molecular formula C13H24F2O2S and a molecular weight of 282.40 g/mol. Its IUPAC name is tert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate
PubChem CID87339994
Molecular FormulaC13H24F2O2S
Molecular Weight282.40 g/mol
Exact Mass282.15
IUPAC Nametert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate
SMILESCCC(F)(F)CCCSC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24F2O2S/c1-6-13(14,15)8-7-9-18-10(2)11(16)17-12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyPLFCGZAONLGZOA-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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

2-Methyl-2-(4,4,4-trifluoro-butylsulfanyl)-propionic acid ethyl ester
CID 59253290
2-Methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87339690
Tert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate
CID 87339704
Tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)propanoate
CID 87339738
Tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate
CID 87339805
Ethyl 2-(6,6-difluorohexylsulfanyl)propanoate
CID 87339864
Tert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87339932
Propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate
CID 87339943
Propyl 2-(4,4-difluoroheptylsulfanyl)propanoate
CID 87339984
Tert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate
CID 87339998
2-Methylpropyl 2-(5,5-difluoropentylsulfanyl)propanoate
CID 87340013
Tert-butyl 2-(5-fluorohexylsulfanyl)-3-methylbutanoate
CID 87340026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate?
The IUPAC name of tert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate (CID 87339994) is tert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate.
What is the SMILES notation for tert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate?
The canonical SMILES for tert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate is CCC(F)(F)CCCSC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate?
The InChIKey is PLFCGZAONLGZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2S/c1-6-13(14,15)8-7-9-18-10(2)11(16)17-12(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate?
tert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate has a molecular weight of 282.40 g/mol, XLogP of 4.28, 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-difluorohexylsulfanyl)propanoate is sourced from PubChem (CID 87339994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).