ethyl 2-tert-butylsulfinyl-2-fluoroacetate

C8H15FO3S — CID 135026774

IUPACethyl 2-tert-butylsulfinyl-2-fluoroacetate
SMILESCCOC(=O)C(F)S(=O)C(C)(C)C
InChIInChI=1S/C8H15FO3S/c1-5-12-7(10)6(9)13(11)8(2,3)4/h6H,5H2,1-4H3
InChIKeyJHRZQJIYFDFNPV-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.39
Rot. Bonds3

About ethyl 2-tert-butylsulfinyl-2-fluoroacetate

ethyl 2-tert-butylsulfinyl-2-fluoroacetate (PubChem CID 135026774) has the molecular formula C8H15FO3S and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 2-tert-butylsulfinyl-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-tert-butylsulfinyl-2-fluoroacetate
PubChem CID135026774
Molecular FormulaC8H15FO3S
Molecular Weight210.27 g/mol
Exact Mass210.07
IUPAC Nameethyl 2-tert-butylsulfinyl-2-fluoroacetate
SMILESCCOC(=O)C(F)S(=O)C(C)(C)C
InChIInChI=1S/C8H15FO3S/c1-5-12-7(10)6(9)13(11)8(2,3)4/h6H,5H2,1-4H3
InChIKeyJHRZQJIYFDFNPV-UHFFFAOYSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl ((1,1-dimethylethyl)sulphinyl)acetate
CID 93678
Butyl 2-(3,3-difluoropropylsulfinyl)acetate
CID 123154647
Ethyl 2-(4-fluorobutylsulfanyl)acetate
CID 123184241
2-Methylpropyl 2-(4-fluorobutylsulfanyl)acetate
CID 123221588
2-Methylpropyl 2-(3-fluoropropylsulfonyl)acetate
CID 123222647
Propyl 2-(3-fluoropropylsulfanyl)acetate
CID 123283714
Ethyl 2-(3-fluoropropylsulfinyl)acetate
CID 123318799
Propyl 2-(3-fluoropropylsulfonyl)acetate
CID 123324318
Ethyl 2-(3,3,3-trifluoropropylsulfinyl)acetate
CID 123331970
Propan-2-yl 2-(3,3-difluoropropylsulfinyl)acetate
CID 123338324
2-Methylpropyl 2-(3,3-difluoropropylsulfinyl)acetate
CID 123383552
Ethyl 2-(3-fluoropropylsulfonyl)acetate
CID 123405174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butylsulfinyl-2-fluoroacetate?
The IUPAC name of ethyl 2-tert-butylsulfinyl-2-fluoroacetate (CID 135026774) is ethyl 2-tert-butylsulfinyl-2-fluoroacetate.
What is the SMILES notation for ethyl 2-tert-butylsulfinyl-2-fluoroacetate?
The canonical SMILES for ethyl 2-tert-butylsulfinyl-2-fluoroacetate is CCOC(=O)C(F)S(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-tert-butylsulfinyl-2-fluoroacetate?
The InChIKey is JHRZQJIYFDFNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO3S/c1-5-12-7(10)6(9)13(11)8(2,3)4/h6H,5H2,1-4H3.
What are the key properties of ethyl 2-tert-butylsulfinyl-2-fluoroacetate?
ethyl 2-tert-butylsulfinyl-2-fluoroacetate has a molecular weight of 210.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butylsulfinyl-2-fluoroacetate is sourced from PubChem (CID 135026774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).