(3-fluoro-3-methylbutyl) thiophene-2-carboxylate

C10H13FO2S — CID 146343368

IUPAC(3-fluoro-3-methylbutyl) thiophene-2-carboxylate
SMILESCC(C)(F)CCOC(=O)c1cccs1
InChIInChI=1S/C10H13FO2S/c1-10(2,11)5-6-13-9(12)8-4-3-7-14-8/h3-4,7H,5-6H2,1-2H3
InChIKeyKKCXHLLAYKAUDT-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.04
Rot. Bonds4

About (3-fluoro-3-methylbutyl) thiophene-2-carboxylate

(3-fluoro-3-methylbutyl) thiophene-2-carboxylate (PubChem CID 146343368) has the molecular formula C10H13FO2S and a molecular weight of 216.28 g/mol. Its IUPAC name is (3-fluoro-3-methylbutyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(3-fluoro-3-methylbutyl) thiophene-2-carboxylate
PubChem CID146343368
Molecular FormulaC10H13FO2S
Molecular Weight216.28 g/mol
Exact Mass216.06
IUPAC Name(3-fluoro-3-methylbutyl) thiophene-2-carboxylate
SMILESCC(C)(F)CCOC(=O)c1cccs1
InChIInChI=1S/C10H13FO2S/c1-10(2,11)5-6-13-9(12)8-4-3-7-14-8/h3-4,7H,5-6H2,1-2H3
InChIKeyKKCXHLLAYKAUDT-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-3-methylbutyl) thiophene-2-carboxylate?
The IUPAC name of (3-fluoro-3-methylbutyl) thiophene-2-carboxylate (CID 146343368) is (3-fluoro-3-methylbutyl) thiophene-2-carboxylate.
What is the SMILES notation for (3-fluoro-3-methylbutyl) thiophene-2-carboxylate?
The canonical SMILES for (3-fluoro-3-methylbutyl) thiophene-2-carboxylate is CC(C)(F)CCOC(=O)c1cccs1.
What is the InChIKey of (3-fluoro-3-methylbutyl) thiophene-2-carboxylate?
The InChIKey is KKCXHLLAYKAUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO2S/c1-10(2,11)5-6-13-9(12)8-4-3-7-14-8/h3-4,7H,5-6H2,1-2H3.
What are the key properties of (3-fluoro-3-methylbutyl) thiophene-2-carboxylate?
(3-fluoro-3-methylbutyl) thiophene-2-carboxylate has a molecular weight of 216.28 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-3-methylbutyl) thiophene-2-carboxylate is sourced from PubChem (CID 146343368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).