3-(2-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

C16H16O2S — CID 24973121

IUPAC3-(2-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(CCc2ccccc2)c2ccccc21
InChIInChI=1S/C16H16O2S/c17-19(18)12-14(15-8-4-5-9-16(15)19)11-10-13-6-2-1-3-7-13/h1-9,14H,10-12H2
InChIKeyOAEVBLDYTHBXLW-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.19
Rot. Bonds3

About 3-(2-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-(2-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 24973121) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-(2-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(2-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID24973121
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name3-(2-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(CCc2ccccc2)c2ccccc21
InChIInChI=1S/C16H16O2S/c17-19(18)12-14(15-8-4-5-9-16(15)19)11-10-13-6-2-1-3-7-13/h1-9,14H,10-12H2
InChIKeyOAEVBLDYTHBXLW-UHFFFAOYSA-N
XLogP3.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(2-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 24973121) is 3-(2-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(2-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(2-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)CC(CCc2ccccc2)c2ccccc21.
What is the InChIKey of 3-(2-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is OAEVBLDYTHBXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c17-19(18)12-14(15-8-4-5-9-16(15)19)11-10-13-6-2-1-3-7-13/h1-9,14H,10-12H2.
What are the key properties of 3-(2-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-(2-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 272.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 24973121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).