tert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

C13H17FO2S — CID 133057964

IUPACtert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
SMILESCC(C)(C)OC(=O)c1sc(F)c2c1CCCC2
InChIInChI=1S/C13H17FO2S/c1-13(2,3)16-12(15)10-8-6-4-5-7-9(8)11(14)17-10/h4-7H2,1-3H3
InChIKeyZVXPMSYGLCOECH-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.72
Rot. Bonds1

About tert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

tert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate (PubChem CID 133057964) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
PubChem CID133057964
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Nametert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
SMILESCC(C)(C)OC(=O)c1sc(F)c2c1CCCC2
InChIInChI=1S/C13H17FO2S/c1-13(2,3)16-12(15)10-8-6-4-5-7-9(8)11(14)17-10/h4-7H2,1-3H3
InChIKeyZVXPMSYGLCOECH-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate (CID 133057964) is tert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate is CC(C)(C)OC(=O)c1sc(F)c2c1CCCC2.
What is the InChIKey of tert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
The InChIKey is ZVXPMSYGLCOECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-13(2,3)16-12(15)10-8-6-4-5-7-9(8)11(14)17-10/h4-7H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
tert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate has a molecular weight of 256.34 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 133057964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).