methyl 2-fluoro-3-methylsulfanylbutanoate

C6H11FO2S — CID 174611326

IUPACmethyl 2-fluoro-3-methylsulfanylbutanoate
SMILESCOC(=O)C(F)C(C)SC
InChIInChI=1S/C6H11FO2S/c1-4(10-3)5(7)6(8)9-2/h4-5H,1-3H3
InChIKeyDILZYDMFSWJTTC-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.25
Rot. Bonds3

About methyl 2-fluoro-3-methylsulfanylbutanoate

methyl 2-fluoro-3-methylsulfanylbutanoate (PubChem CID 174611326) has the molecular formula C6H11FO2S and a molecular weight of 166.22 g/mol. Its IUPAC name is methyl 2-fluoro-3-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-methylsulfanylbutanoate
PubChem CID174611326
Molecular FormulaC6H11FO2S
Molecular Weight166.22 g/mol
Exact Mass166.05
IUPAC Namemethyl 2-fluoro-3-methylsulfanylbutanoate
SMILESCOC(=O)C(F)C(C)SC
InChIInChI=1S/C6H11FO2S/c1-4(10-3)5(7)6(8)9-2/h4-5H,1-3H3
InChIKeyDILZYDMFSWJTTC-UHFFFAOYSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,3R)-2-amino-3-fluorobutanoate
CID 131009170
3-O-methoxycarbonyl 1-O-methyl 2-methylpropanedioate
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methyl 3-(difluoromethyl)-2,4,4,4-tetrafluorobutanoate
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methyl (Z)-2,3-dimethylpent-3-enoate
CID 134940363
methyl (2R)-2-fluoropropanoate;methyl (2S)-2-hydroxypropanoate
CID 159507124
methyl (2S,3R)-2-chloro-3-fluorobutanoate
CID 124708312
methyl 2-aminopropanoate
CID 159707893
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl 2-methylpropanoate;titanium
CID 174633551
methyl (2R)-2-amino-3-fluoro-4-methylpentanoate
CID 131230035
ethanebis(thioic S-acid);methyl 3-amino-2-methyl-3-oxopropanoate
CID 174394363
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-methylsulfanylbutanoate?
The IUPAC name of methyl 2-fluoro-3-methylsulfanylbutanoate (CID 174611326) is methyl 2-fluoro-3-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-fluoro-3-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-fluoro-3-methylsulfanylbutanoate is COC(=O)C(F)C(C)SC.
What is the InChIKey of methyl 2-fluoro-3-methylsulfanylbutanoate?
The InChIKey is DILZYDMFSWJTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FO2S/c1-4(10-3)5(7)6(8)9-2/h4-5H,1-3H3.
What are the key properties of methyl 2-fluoro-3-methylsulfanylbutanoate?
methyl 2-fluoro-3-methylsulfanylbutanoate has a molecular weight of 166.22 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-methylsulfanylbutanoate is sourced from PubChem (CID 174611326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).