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

C12H14O3S — CID 117170693

IUPAC3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
SMILESCC(C)OCC1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H14O3S/c1-9(2)15-7-10-8-16(13,14)12-6-4-3-5-11(10)12/h3-6,8-9H,7H2,1-2H3
InChIKeyFPZSQEMMAYXXEG-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.24
Rot. Bonds3

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

3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide (PubChem CID 117170693) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
PubChem CID117170693
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
SMILESCC(C)OCC1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H14O3S/c1-9(2)15-7-10-8-16(13,14)12-6-4-3-5-11(10)12/h3-6,8-9H,7H2,1-2H3
InChIKeyFPZSQEMMAYXXEG-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-3-(propan-2-yloxymethyl)thiochromen-4-one
CID 12741892
3-propyl-1-benzothiophene 1,1-dioxide
CID 126543677
4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117170717
3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117170661
methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate
CID 22855677
6-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117185564
5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117185025
1,1-dioxo-1-benzothiophene-3-carbaldehyde
CID 84665316
4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117172652
3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one
CID 14955843
1,1-dioxo-2-(propan-2-yloxymethyl)-1,3-thiazol-4-amine
CID 117186991
1,1-dioxo-4-(propan-2-yloxymethyl)-1,3-thiazol-2-amine
CID 117191232

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide (CID 117170693) is 3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide is CC(C)OCC1=CS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is FPZSQEMMAYXXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-9(2)15-7-10-8-16(13,14)12-6-4-3-5-11(10)12/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide?
3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide has a molecular weight of 238.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117170693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).