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

C16H14O2S2 — CID 46912200

IUPAC3-(2,5-dimethylphenyl)sulfanyl-1-benzothiophene 1,1-dioxide
SMILESCc1ccc(C)c(SC2=CS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C16H14O2S2/c1-11-7-8-12(2)14(9-11)19-15-10-20(17,18)16-6-4-3-5-13(15)16/h3-10H,1-2H3
InChIKeyXTURDNIZLXFYTK-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.18
Rot. Bonds2

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

3-(2,5-dimethylphenyl)sulfanyl-1-benzothiophene 1,1-dioxide (PubChem CID 46912200) has the molecular formula C16H14O2S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfanyl-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfanyl-1-benzothiophene 1,1-dioxide
PubChem CID46912200
Molecular FormulaC16H14O2S2
Molecular Weight302.42 g/mol
Exact Mass302.04
IUPAC Name3-(2,5-dimethylphenyl)sulfanyl-1-benzothiophene 1,1-dioxide
SMILESCc1ccc(C)c(SC2=CS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C16H14O2S2/c1-11-7-8-12(2)14(9-11)19-15-10-20(17,18)16-6-4-3-5-13(15)16/h3-10H,1-2H3
InChIKeyXTURDNIZLXFYTK-UHFFFAOYSA-N
XLogP4.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
Benzothiophene 1,1-dioxide
CID 69997
Phenyl trans-Styryl Sulfone
CID 736143
1-Methyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10403254
((3-Phenylpropyl)sulfonyl)benzene
CID 97180
Benzo(b)thiophene 1,1-dioxide, 3-methyl-
CID 138741
2,3-Dihydro-1lambda6-benzothiophene-1,1-dione
CID 284423
1-Methyl-4-[2-(4-methylphenyl)sulfonylethenylsulfonyl]benzene
CID 284471
(4-Methylphenyl){3-[(4-methylphenyl)sulfonyl]propyl}dioxo-lambda~6~-sulfane
CID 1483198
1-methyl-4-[(E)-2-phenylethenyl]sulfonylbenzene
CID 757561
1-Methyl-4-({3-[(4-methylphenyl)sulfonyl]-1-propenyl}sulfonyl)benzene
CID 997348
Benzene, 1,4-dimethyl-2-[(4-methylphenyl)sulfonyl]-
CID 74553

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfanyl-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfanyl-1-benzothiophene 1,1-dioxide (CID 46912200) is 3-(2,5-dimethylphenyl)sulfanyl-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfanyl-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfanyl-1-benzothiophene 1,1-dioxide is Cc1ccc(C)c(SC2=CS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfanyl-1-benzothiophene 1,1-dioxide?
The InChIKey is XTURDNIZLXFYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S2/c1-11-7-8-12(2)14(9-11)19-15-10-20(17,18)16-6-4-3-5-13(15)16/h3-10H,1-2H3.
What are the key properties of 3-(2,5-dimethylphenyl)sulfanyl-1-benzothiophene 1,1-dioxide?
3-(2,5-dimethylphenyl)sulfanyl-1-benzothiophene 1,1-dioxide has a molecular weight of 302.42 g/mol, XLogP of 4.18, 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-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 46912200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).