5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide

C16H14O3S — CID 117185025

IUPAC5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide
SMILESCc1ccc2c(c1)C(COc1ccccc1)=CS2(=O)=O
InChIInChI=1S/C16H14O3S/c1-12-7-8-16-15(9-12)13(11-20(16,17)18)10-19-14-5-3-2-4-6-14/h2-9,11H,10H2,1H3
InChIKeyAIFUUJXXSMFLCD-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.20
Rot. Bonds3

About 5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide

5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide (PubChem CID 117185025) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide
PubChem CID117185025
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide
SMILESCc1ccc2c(c1)C(COc1ccccc1)=CS2(=O)=O
InChIInChI=1S/C16H14O3S/c1-12-7-8-16-15(9-12)13(11-20(16,17)18)10-19-14-5-3-2-4-6-14/h2-9,11H,10H2,1H3
InChIKeyAIFUUJXXSMFLCD-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117185564
3-[(3-fluorophenoxy)methyl]-6-methyl-1-benzothiophene 1,1-dioxide
CID 117185570
3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117170661
5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
CID 117185046
3-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-amine
CID 117170668
3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117177894
3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117170693
1,3-dimethyl-5-(phenoxymethyl)benzene
CID 20649368
3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170664
3-(2,5-dimethylphenyl)sulfanyl-1-benzothiophene 1,1-dioxide
CID 46912200
2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine
CID 117195650
7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117186125

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide (CID 117185025) is 5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide is Cc1ccc2c(c1)C(COc1ccccc1)=CS2(=O)=O.
What is the InChIKey of 5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is AIFUUJXXSMFLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-12-7-8-16-15(9-12)13(11-20(16,17)18)10-19-14-5-3-2-4-6-14/h2-9,11H,10H2,1H3.
What are the key properties of 5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide?
5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide has a molecular weight of 286.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117185025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).