methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate

C9H15FO3S — CID 105479147

IUPACmethyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate
SMILESCOC(=O)C(F)C(O)C1CCSCC1
InChIInChI=1S/C9H15FO3S/c1-13-9(12)7(10)8(11)6-2-4-14-5-3-6/h6-8,11H,2-5H2,1H3
InChIKeyYYETVQPSUCHXGH-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.00
Rot. Bonds3

About methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate

methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate (PubChem CID 105479147) has the molecular formula C9H15FO3S and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate
PubChem CID105479147
Molecular FormulaC9H15FO3S
Molecular Weight222.28 g/mol
Exact Mass222.07
IUPAC Namemethyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate
SMILESCOC(=O)C(F)C(O)C1CCSCC1
InChIInChI=1S/C9H15FO3S/c1-13-9(12)7(10)8(11)6-2-4-14-5-3-6/h6-8,11H,2-5H2,1H3
InChIKeyYYETVQPSUCHXGH-UHFFFAOYSA-N
XLogP1.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3S)-3-hydroxythiane-2-carboxylate
CID 11789997
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673938
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673939
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673942
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673943
Ethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate
CID 62873496
Ethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate
CID 79366098
Ethyl 2-fluoro-2-(3-hydroxythian-3-yl)acetate
CID 79367005
Ethyl 2-fluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate
CID 79947661
Ethyl 2-fluoro-2-(3-hydroxy-5-methylthiolan-3-yl)acetate
CID 79950295
2,2-Difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid
CID 79950981
2-Fluoro-2-(3-hydroxy-2-methylthian-3-yl)acetic acid
CID 79951183

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate?
The IUPAC name of methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate (CID 105479147) is methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate.
What is the SMILES notation for methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate?
The canonical SMILES for methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate is COC(=O)C(F)C(O)C1CCSCC1.
What is the InChIKey of methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate?
The InChIKey is YYETVQPSUCHXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO3S/c1-13-9(12)7(10)8(11)6-2-4-14-5-3-6/h6-8,11H,2-5H2,1H3.
What are the key properties of methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate?
methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate has a molecular weight of 222.28 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate is sourced from PubChem (CID 105479147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).