3,6-dichloro-2-methyl-1-benzothiophene 1,1-dioxide

C9H6Cl2O2S — CID 676224

IUPAC3,6-dichloro-2-methyl-1-benzothiophene 1,1-dioxide
SMILESCC1=C(Cl)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C9H6Cl2O2S/c1-5-9(11)7-3-2-6(10)4-8(7)14(5,12)13/h2-4H,1H3
InChIKeyCTPRGOXKDZZTJE-UHFFFAOYSA-N
MW249.12 g/mol
LogP3.05
Rot. Bonds

About 3,6-dichloro-2-methyl-1-benzothiophene 1,1-dioxide

3,6-dichloro-2-methyl-1-benzothiophene 1,1-dioxide (PubChem CID 676224) has the molecular formula C9H6Cl2O2S and a molecular weight of 249.12 g/mol. Its IUPAC name is 3,6-dichloro-2-methyl-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3,6-dichloro-2-methyl-1-benzothiophene 1,1-dioxide
PubChem CID676224
Molecular FormulaC9H6Cl2O2S
Molecular Weight249.12 g/mol
Exact Mass247.95
IUPAC Name3,6-dichloro-2-methyl-1-benzothiophene 1,1-dioxide
SMILESCC1=C(Cl)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C9H6Cl2O2S/c1-5-9(11)7-3-2-6(10)4-8(7)14(5,12)13/h2-4H,1H3
InChIKeyCTPRGOXKDZZTJE-UHFFFAOYSA-N
XLogP3.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-methyl-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3,6-dichloro-2-methyl-1-benzothiophene 1,1-dioxide (CID 676224) is 3,6-dichloro-2-methyl-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3,6-dichloro-2-methyl-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3,6-dichloro-2-methyl-1-benzothiophene 1,1-dioxide is CC1=C(Cl)c2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of 3,6-dichloro-2-methyl-1-benzothiophene 1,1-dioxide?
The InChIKey is CTPRGOXKDZZTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O2S/c1-5-9(11)7-3-2-6(10)4-8(7)14(5,12)13/h2-4H,1H3.
What are the key properties of 3,6-dichloro-2-methyl-1-benzothiophene 1,1-dioxide?
3,6-dichloro-2-methyl-1-benzothiophene 1,1-dioxide has a molecular weight of 249.12 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-methyl-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 676224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).