methyl 3-fluoro-2-hydroxy-2-thiophen-2-ylbutanoate

C9H11FO3S — CID 140968429

IUPACmethyl 3-fluoro-2-hydroxy-2-thiophen-2-ylbutanoate
SMILESCOC(=O)C(O)(c1cccs1)C(C)F
InChIInChI=1S/C9H11FO3S/c1-6(10)9(12,8(11)13-2)7-4-3-5-14-7/h3-6,12H,1-2H3
InChIKeyTULVYYXYMMYHLE-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.47
Rot. Bonds3

About methyl 3-fluoro-2-hydroxy-2-thiophen-2-ylbutanoate

methyl 3-fluoro-2-hydroxy-2-thiophen-2-ylbutanoate (PubChem CID 140968429) has the molecular formula C9H11FO3S and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 3-fluoro-2-hydroxy-2-thiophen-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-hydroxy-2-thiophen-2-ylbutanoate
PubChem CID140968429
Molecular FormulaC9H11FO3S
Molecular Weight218.25 g/mol
Exact Mass218.04
IUPAC Namemethyl 3-fluoro-2-hydroxy-2-thiophen-2-ylbutanoate
SMILESCOC(=O)C(O)(c1cccs1)C(C)F
InChIInChI=1S/C9H11FO3S/c1-6(10)9(12,8(11)13-2)7-4-3-5-14-7/h3-6,12H,1-2H3
InChIKeyTULVYYXYMMYHLE-UHFFFAOYSA-N
XLogP1.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-hydroxy-2-thiophen-2-ylbutanoate?
The IUPAC name of methyl 3-fluoro-2-hydroxy-2-thiophen-2-ylbutanoate (CID 140968429) is methyl 3-fluoro-2-hydroxy-2-thiophen-2-ylbutanoate.
What is the SMILES notation for methyl 3-fluoro-2-hydroxy-2-thiophen-2-ylbutanoate?
The canonical SMILES for methyl 3-fluoro-2-hydroxy-2-thiophen-2-ylbutanoate is COC(=O)C(O)(c1cccs1)C(C)F.
What is the InChIKey of methyl 3-fluoro-2-hydroxy-2-thiophen-2-ylbutanoate?
The InChIKey is TULVYYXYMMYHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO3S/c1-6(10)9(12,8(11)13-2)7-4-3-5-14-7/h3-6,12H,1-2H3.
What are the key properties of methyl 3-fluoro-2-hydroxy-2-thiophen-2-ylbutanoate?
methyl 3-fluoro-2-hydroxy-2-thiophen-2-ylbutanoate has a molecular weight of 218.25 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-hydroxy-2-thiophen-2-ylbutanoate is sourced from PubChem (CID 140968429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).