(4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate

C12H9F3O2S — CID 11208073

IUPAC(4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate
SMILESCc1cccc2scc(COC(=O)C(F)(F)F)c12
InChIInChI=1S/C12H9F3O2S/c1-7-3-2-4-9-10(7)8(6-18-9)5-17-11(16)12(13,14)15/h2-4,6H,5H2,1H3
InChIKeyGPTXIOFLNLMDBL-UHFFFAOYSA-N
MW274.26 g/mol
LogP3.82
Rot. Bonds2

About (4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate

(4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate (PubChem CID 11208073) has the molecular formula C12H9F3O2S and a molecular weight of 274.26 g/mol. Its IUPAC name is (4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate
PubChem CID11208073
Molecular FormulaC12H9F3O2S
Molecular Weight274.26 g/mol
Exact Mass274.03
IUPAC Name(4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate
SMILESCc1cccc2scc(COC(=O)C(F)(F)F)c12
InChIInChI=1S/C12H9F3O2S/c1-7-3-2-4-9-10(7)8(6-18-9)5-17-11(16)12(13,14)15/h2-4,6H,5H2,1H3
InChIKeyGPTXIOFLNLMDBL-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate (CID 11208073) is (4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate is Cc1cccc2scc(COC(=O)C(F)(F)F)c12.
What is the InChIKey of (4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate?
The InChIKey is GPTXIOFLNLMDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O2S/c1-7-3-2-4-9-10(7)8(6-18-9)5-17-11(16)12(13,14)15/h2-4,6H,5H2,1H3.
What are the key properties of (4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate?
(4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate has a molecular weight of 274.26 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 11208073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).