ethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate

C8H15FO3S — CID 107770116

IUPACethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate
SMILESCCOC(=O)C(F)SC(C)C(C)O
InChIInChI=1S/C8H15FO3S/c1-4-12-8(11)7(9)13-6(3)5(2)10/h5-7,10H,4H2,1-3H3
InChIKeyGPUSBLAOTVGJMH-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.35
Rot. Bonds5

About ethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate

ethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate (PubChem CID 107770116) has the molecular formula C8H15FO3S and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate
PubChem CID107770116
Molecular FormulaC8H15FO3S
Molecular Weight210.27 g/mol
Exact Mass210.07
IUPAC Nameethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate
SMILESCCOC(=O)C(F)SC(C)C(C)O
InChIInChI=1S/C8H15FO3S/c1-4-12-8(11)7(9)13-6(3)5(2)10/h5-7,10H,4H2,1-3H3
InChIKeyGPUSBLAOTVGJMH-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3S)-2-fluoro-3-hydroxybutanoate
CID 97048138
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
ethyl 2-fluoro-2-pentylsulfanylacetate
CID 107746160
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl (2R)-2-amino-3,3-difluoropropanoate;hydrochloride
CID 91928398
ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate
CID 102183126
ethyl (2R,4S)-2-fluoro-4-hydroxypentanoate
CID 102183129
ethyl (2R)-2-aminopropanoate;hydrochloride
CID 10236019
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
ethyl 2-amino-2-hydroxyacetate;hydrochloride
CID 88745536
ethyl 2-fluoro-2-(2-methoxy-2-oxoethyl)sulfanylacetate
CID 79357443
ethyl (2S)-2,3-difluoropropanoate
CID 129363096

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate (CID 107770116) is ethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate is CCOC(=O)C(F)SC(C)C(C)O.
What is the InChIKey of ethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate?
The InChIKey is GPUSBLAOTVGJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO3S/c1-4-12-8(11)7(9)13-6(3)5(2)10/h5-7,10H,4H2,1-3H3.
What are the key properties of ethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate?
ethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate has a molecular weight of 210.27 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(3-hydroxybutan-2-ylsulfanyl)acetate is sourced from PubChem (CID 107770116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).