7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide

C17H16O3S — CID 117186125

IUPAC7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
SMILESCc1ccccc1OCC1=CS(=O)(=O)c2c(C)cccc21
InChIInChI=1S/C17H16O3S/c1-12-6-3-4-9-16(12)20-10-14-11-21(18,19)17-13(2)7-5-8-15(14)17/h3-9,11H,10H2,1-2H3
InChIKeyBEFPPMOPADBHTJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.51
Rot. Bonds3

About 7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide

7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide (PubChem CID 117186125) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
PubChem CID117186125
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
SMILESCc1ccccc1OCC1=CS(=O)(=O)c2c(C)cccc21
InChIInChI=1S/C17H16O3S/c1-12-6-3-4-9-16(12)20-10-14-11-21(18,19)17-13(2)7-5-8-15(14)17/h3-9,11H,10H2,1-2H3
InChIKeyBEFPPMOPADBHTJ-UHFFFAOYSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117181295
4-fluoro-3-[(2-fluorophenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117170643
sodium 2-(2-methylphenoxy)acetate
CID 23664336
lithium 2-(2-methylphenoxy)acetate
CID 19205696
2-[(2-methylphenoxy)methyl]aniline
CID 21191823
3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170648
2-(2-methylphenoxy)-N'-[2-(2-phenylphenoxy)acetyl]acetohydrazide
CID 5089372
5-[(2-methylphenoxy)methyl]pyridin-2-amine
CID 62195123
2-amino-6-[(2-methylphenoxy)methyl]benzoic acid
CID 104825317
ethene;(2-methylphenoxy)methanamine
CID 174405951
6-fluoro-2-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117179574
6-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117185564

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
The IUPAC name of 7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide (CID 117186125) is 7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide is Cc1ccccc1OCC1=CS(=O)(=O)c2c(C)cccc21.
What is the InChIKey of 7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
The InChIKey is BEFPPMOPADBHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-12-6-3-4-9-16(12)20-10-14-11-21(18,19)17-13(2)7-5-8-15(14)17/h3-9,11H,10H2,1-2H3.
What are the key properties of 7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide has a molecular weight of 300.38 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117186125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).