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

C12H13FO3S — CID 117172652

IUPAC4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
SMILESCC(C)OCC1=Cc2c(F)cccc2S1(=O)=O
InChIInChI=1S/C12H13FO3S/c1-8(2)16-7-9-6-10-11(13)4-3-5-12(10)17(9,14)15/h3-6,8H,7H2,1-2H3
InChIKeyWXHYQVRICNBLSX-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.38
Rot. Bonds3

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

4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide (PubChem CID 117172652) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
PubChem CID117172652
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Name4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
SMILESCC(C)OCC1=Cc2c(F)cccc2S1(=O)=O
InChIInChI=1S/C12H13FO3S/c1-8(2)16-7-9-6-10-11(13)4-3-5-12(10)17(9,14)15/h3-6,8H,7H2,1-2H3
InChIKeyWXHYQVRICNBLSX-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-2-(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

4-fluoro-2-[(2-fluorophenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117172579
2-[(4-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol
CID 117172586
2-(ethylsulfanylmethyl)-4-fluoro-1-benzothiophene 1,1-dioxide
CID 117172650
4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117170717
1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine
CID 117120144
3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117170693
[1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine
CID 117172475
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol
CID 117172645
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine
CID 117172637
2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117120154
2-[(2-fluorophenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 62530603
1,1-dioxo-3-(propan-2-yloxymethyl)thiochromen-4-one
CID 12741892

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide (CID 117172652) is 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide is CC(C)OCC1=Cc2c(F)cccc2S1(=O)=O.
What is the InChIKey of 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is WXHYQVRICNBLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3S/c1-8(2)16-7-9-6-10-11(13)4-3-5-12(10)17(9,14)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide?
4-fluoro-2-(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-2-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117172652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).