3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene

C16H16O3S2 — CID 79407203

IUPAC3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
SMILESCS(=O)(=O)c1cccc(OCC2CSc3ccccc32)c1
InChIInChI=1S/C16H16O3S2/c1-21(17,18)14-6-4-5-13(9-14)19-10-12-11-20-16-8-3-2-7-15(12)16/h2-9,12H,10-11H2,1H3
InChIKeyUZNOOHDOOYQRGY-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.36
Rot. Bonds4

About 3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene

3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79407203) has the molecular formula C16H16O3S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
PubChem CID79407203
Molecular FormulaC16H16O3S2
Molecular Weight320.44 g/mol
Exact Mass320.05
IUPAC Name3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
SMILESCS(=O)(=O)c1cccc(OCC2CSc3ccccc32)c1
InChIInChI=1S/C16H16O3S2/c1-21(17,18)14-6-4-5-13(9-14)19-10-12-11-20-16-8-3-2-7-15(12)16/h2-9,12H,10-11H2,1H3
InChIKeyUZNOOHDOOYQRGY-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene (CID 79407203) is 3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene is CS(=O)(=O)c1cccc(OCC2CSc3ccccc32)c1.
What is the InChIKey of 3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is UZNOOHDOOYQRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S2/c1-21(17,18)14-6-4-5-13(9-14)19-10-12-11-20-16-8-3-2-7-15(12)16/h2-9,12H,10-11H2,1H3.
What are the key properties of 3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene?
3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 320.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylsulfonylphenoxy)methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79407203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).