1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone

C9H8BrF3O2S — CID 103206725

IUPAC1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCc1sc(Br)cc1C(=O)COCC(F)(F)F
InChIInChI=1S/C9H8BrF3O2S/c1-5-6(2-8(10)16-5)7(14)3-15-4-9(11,12)13/h2H,3-4H2,1H3
InChIKeyJPVUHZHUGCKSDY-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.58
Rot. Bonds4

About 1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone

1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 103206725) has the molecular formula C9H8BrF3O2S and a molecular weight of 317.13 g/mol. Its IUPAC name is 1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID103206725
Molecular FormulaC9H8BrF3O2S
Molecular Weight317.13 g/mol
Exact Mass315.94
IUPAC Name1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCc1sc(Br)cc1C(=O)COCC(F)(F)F
InChIInChI=1S/C9H8BrF3O2S/c1-5-6(2-8(10)16-5)7(14)3-15-4-9(11,12)13/h2H,3-4H2,1H3
InChIKeyJPVUHZHUGCKSDY-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone (CID 103206725) is 1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone is Cc1sc(Br)cc1C(=O)COCC(F)(F)F.
What is the InChIKey of 1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is JPVUHZHUGCKSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O2S/c1-5-6(2-8(10)16-5)7(14)3-15-4-9(11,12)13/h2H,3-4H2,1H3.
What are the key properties of 1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 317.13 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 103206725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).