5-[5-(trifluoromethyl)thiophen-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

C13H9F3O2S2 — CID 166395299

IUPAC5-[5-(trifluoromethyl)thiophen-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CCc2cc(-c3csc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C13H9F3O2S2/c14-13(15,16)12-6-10(7-19-12)8-1-2-11-9(5-8)3-4-20(11,17)18/h1-2,5-7H,3-4H2
InChIKeyXALBFETVZHJWCR-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.76
Rot. Bonds1

About 5-[5-(trifluoromethyl)thiophen-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

5-[5-(trifluoromethyl)thiophen-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 166395299) has the molecular formula C13H9F3O2S2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 5-[5-(trifluoromethyl)thiophen-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-[5-(trifluoromethyl)thiophen-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID166395299
Molecular FormulaC13H9F3O2S2
Molecular Weight318.34 g/mol
Exact Mass318.00
IUPAC Name5-[5-(trifluoromethyl)thiophen-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CCc2cc(-c3csc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C13H9F3O2S2/c14-13(15,16)12-6-10(7-19-12)8-1-2-11-9(5-8)3-4-20(11,17)18/h1-2,5-7H,3-4H2
InChIKeyXALBFETVZHJWCR-UHFFFAOYSA-N
XLogP3.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(trifluoromethyl)thiophen-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-[5-(trifluoromethyl)thiophen-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 166395299) is 5-[5-(trifluoromethyl)thiophen-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-[5-(trifluoromethyl)thiophen-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-[5-(trifluoromethyl)thiophen-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)CCc2cc(-c3csc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 5-[5-(trifluoromethyl)thiophen-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is XALBFETVZHJWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2S2/c14-13(15,16)12-6-10(7-19-12)8-1-2-11-9(5-8)3-4-20(11,17)18/h1-2,5-7H,3-4H2.
What are the key properties of 5-[5-(trifluoromethyl)thiophen-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
5-[5-(trifluoromethyl)thiophen-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 318.34 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(trifluoromethyl)thiophen-3-yl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 166395299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).