1-(benzenesulfonyl)-2-methylsulfanylbenzene

C13H12O2S2 — CID 139816771

IUPAC1-(benzenesulfonyl)-2-methylsulfanylbenzene
SMILESCSc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H12O2S2/c1-16-12-9-5-6-10-13(12)17(14,15)11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyWKCRAESATUDFSI-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.24
Rot. Bonds3

About 1-(benzenesulfonyl)-2-methylsulfanylbenzene

1-(benzenesulfonyl)-2-methylsulfanylbenzene (PubChem CID 139816771) has the molecular formula C13H12O2S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-methylsulfanylbenzene
PubChem CID139816771
Molecular FormulaC13H12O2S2
Molecular Weight264.37 g/mol
Exact Mass264.03
IUPAC Name1-(benzenesulfonyl)-2-methylsulfanylbenzene
SMILESCSc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H12O2S2/c1-16-12-9-5-6-10-13(12)17(14,15)11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyWKCRAESATUDFSI-UHFFFAOYSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-methylsulfanylbenzene?
The IUPAC name of 1-(benzenesulfonyl)-2-methylsulfanylbenzene (CID 139816771) is 1-(benzenesulfonyl)-2-methylsulfanylbenzene.
What is the SMILES notation for 1-(benzenesulfonyl)-2-methylsulfanylbenzene?
The canonical SMILES for 1-(benzenesulfonyl)-2-methylsulfanylbenzene is CSc1ccccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-methylsulfanylbenzene?
The InChIKey is WKCRAESATUDFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S2/c1-16-12-9-5-6-10-13(12)17(14,15)11-7-3-2-4-8-11/h2-10H,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-methylsulfanylbenzene?
1-(benzenesulfonyl)-2-methylsulfanylbenzene has a molecular weight of 264.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-methylsulfanylbenzene is sourced from PubChem (CID 139816771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).