3-(3,5-dimethylphenyl)-2,3-dihydrothiophene 1,1-dioxide

C12H14O2S — CID 43841876

IUPAC3-(3,5-dimethylphenyl)-2,3-dihydrothiophene 1,1-dioxide
SMILESCc1cc(C)cc(C2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C12H14O2S/c1-9-5-10(2)7-12(6-9)11-3-4-15(13,14)8-11/h3-7,11H,8H2,1-2H3
InChIKeyPDBIKJBWJWUAPJ-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.33
Rot. Bonds1

About 3-(3,5-dimethylphenyl)-2,3-dihydrothiophene 1,1-dioxide

3-(3,5-dimethylphenyl)-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 43841876) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2,3-dihydrothiophene 1,1-dioxide
PubChem CID43841876
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name3-(3,5-dimethylphenyl)-2,3-dihydrothiophene 1,1-dioxide
SMILESCc1cc(C)cc(C2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C12H14O2S/c1-9-5-10(2)7-12(6-9)11-3-4-15(13,14)8-11/h3-7,11H,8H2,1-2H3
InChIKeyPDBIKJBWJWUAPJ-UHFFFAOYSA-N
XLogP2.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-(3,5-dimethylphenyl)-2,3-dihydrothiophene 1,1-dioxide (CID 43841876) is 3-(3,5-dimethylphenyl)-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2,3-dihydrothiophene 1,1-dioxide is Cc1cc(C)cc(C2C=CS(=O)(=O)C2)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is PDBIKJBWJWUAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9-5-10(2)7-12(6-9)11-3-4-15(13,14)8-11/h3-7,11H,8H2,1-2H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2,3-dihydrothiophene 1,1-dioxide?
3-(3,5-dimethylphenyl)-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 222.31 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 43841876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).