1,3-dichloro-5-methylsulfanylsulfonylbenzene

C7H6Cl2O2S2 — CID 163954802

IUPAC1,3-dichloro-5-methylsulfanylsulfonylbenzene
SMILESCSS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C7H6Cl2O2S2/c1-12-13(10,11)7-3-5(8)2-6(9)4-7/h2-4H,1H3
InChIKeySCKZKFNBNZHGAO-UHFFFAOYSA-N
MW257.16 g/mol
LogP3.05
Rot. Bonds2

About 1,3-dichloro-5-methylsulfanylsulfonylbenzene

1,3-dichloro-5-methylsulfanylsulfonylbenzene (PubChem CID 163954802) has the molecular formula C7H6Cl2O2S2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 1,3-dichloro-5-methylsulfanylsulfonylbenzene.

Molecular Properties

Compound Name1,3-dichloro-5-methylsulfanylsulfonylbenzene
PubChem CID163954802
Molecular FormulaC7H6Cl2O2S2
Molecular Weight257.16 g/mol
Exact Mass255.92
IUPAC Name1,3-dichloro-5-methylsulfanylsulfonylbenzene
SMILESCSS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C7H6Cl2O2S2/c1-12-13(10,11)7-3-5(8)2-6(9)4-7/h2-4H,1H3
InChIKeySCKZKFNBNZHGAO-UHFFFAOYSA-N
XLogP3.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-methylsulfanylsulfonylbenzene?
The IUPAC name of 1,3-dichloro-5-methylsulfanylsulfonylbenzene (CID 163954802) is 1,3-dichloro-5-methylsulfanylsulfonylbenzene.
What is the SMILES notation for 1,3-dichloro-5-methylsulfanylsulfonylbenzene?
The canonical SMILES for 1,3-dichloro-5-methylsulfanylsulfonylbenzene is CSS(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1,3-dichloro-5-methylsulfanylsulfonylbenzene?
The InChIKey is SCKZKFNBNZHGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O2S2/c1-12-13(10,11)7-3-5(8)2-6(9)4-7/h2-4H,1H3.
What are the key properties of 1,3-dichloro-5-methylsulfanylsulfonylbenzene?
1,3-dichloro-5-methylsulfanylsulfonylbenzene has a molecular weight of 257.16 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-methylsulfanylsulfonylbenzene is sourced from PubChem (CID 163954802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).