4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide

C12H13FO3S — CID 117170717

IUPAC4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
SMILESCC(C)OCC1=CS(=O)(=O)c2cccc(F)c21
InChIInChI=1S/C12H13FO3S/c1-8(2)16-6-9-7-17(14,15)11-5-3-4-10(13)12(9)11/h3-5,7-8H,6H2,1-2H3
InChIKeyDQCFOWHDOWJDBA-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.38
Rot. Bonds3

About 4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide

4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide (PubChem CID 117170717) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
PubChem CID117170717
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Name4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
SMILESCC(C)OCC1=CS(=O)(=O)c2cccc(F)c21
InChIInChI=1S/C12H13FO3S/c1-8(2)16-6-9-7-17(14,15)11-5-3-4-10(13)12(9)11/h3-5,7-8H,6H2,1-2H3
InChIKeyDQCFOWHDOWJDBA-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117170693
4-fluoro-3-[(2-fluorophenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117170643
2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde
CID 117194808
1,1-dioxo-3-(propan-2-yloxymethyl)thiochromen-4-one
CID 12741892
4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117172652
3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid
CID 117119465
3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine
CID 117170668
4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
CID 117184468
N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine
CID 117184485
3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170648
3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117194969
3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170664

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide (CID 117170717) is 4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide is CC(C)OCC1=CS(=O)(=O)c2cccc(F)c21.
What is the InChIKey of 4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is DQCFOWHDOWJDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3S/c1-8(2)16-6-9-7-17(14,15)11-5-3-4-10(13)12(9)11/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide?
4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide has a molecular weight of 256.30 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117170717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).