3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide

C16H16O2S2 — CID 46912205

IUPAC3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCc1ccc(C)c(SC2CS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C16H16O2S2/c1-11-7-8-12(2)14(9-11)19-15-10-20(17,18)16-6-4-3-5-13(15)16/h3-9,15H,10H2,1-2H3
InChIKeyDVPBBGAFNNSASL-UHFFFAOYSA-N
MW304.44 g/mol
LogP3.92
Rot. Bonds2

About 3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 46912205) has the molecular formula C16H16O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID46912205
Molecular FormulaC16H16O2S2
Molecular Weight304.44 g/mol
Exact Mass304.06
IUPAC Name3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCc1ccc(C)c(SC2CS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C16H16O2S2/c1-11-7-8-12(2)14(9-11)19-15-10-20(17,18)16-6-4-3-5-13(15)16/h3-9,15H,10H2,1-2H3
InChIKeyDVPBBGAFNNSASL-UHFFFAOYSA-N
XLogP3.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 46912205) is 3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide is Cc1ccc(C)c(SC2CS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is DVPBBGAFNNSASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S2/c1-11-7-8-12(2)14(9-11)19-15-10-20(17,18)16-6-4-3-5-13(15)16/h3-9,15H,10H2,1-2H3.
What are the key properties of 3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 304.44 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 46912205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).