6-bromo-3-chloro-2-methyl-1-benzothiophene 1,1-dioxide

C9H6BrClO2S — CID 898340

IUPAC6-bromo-3-chloro-2-methyl-1-benzothiophene 1,1-dioxide
SMILESCC1=C(Cl)c2ccc(Br)cc2S1(=O)=O
InChIInChI=1S/C9H6BrClO2S/c1-5-9(11)7-3-2-6(10)4-8(7)14(5,12)13/h2-4H,1H3
InChIKeyLBCVBCXDQCOILX-UHFFFAOYSA-N
MW293.57 g/mol
LogP3.16
Rot. Bonds

About 6-bromo-3-chloro-2-methyl-1-benzothiophene 1,1-dioxide

6-bromo-3-chloro-2-methyl-1-benzothiophene 1,1-dioxide (PubChem CID 898340) has the molecular formula C9H6BrClO2S and a molecular weight of 293.57 g/mol. Its IUPAC name is 6-bromo-3-chloro-2-methyl-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name6-bromo-3-chloro-2-methyl-1-benzothiophene 1,1-dioxide
PubChem CID898340
Molecular FormulaC9H6BrClO2S
Molecular Weight293.57 g/mol
Exact Mass291.90
IUPAC Name6-bromo-3-chloro-2-methyl-1-benzothiophene 1,1-dioxide
SMILESCC1=C(Cl)c2ccc(Br)cc2S1(=O)=O
InChIInChI=1S/C9H6BrClO2S/c1-5-9(11)7-3-2-6(10)4-8(7)14(5,12)13/h2-4H,1H3
InChIKeyLBCVBCXDQCOILX-UHFFFAOYSA-N
XLogP3.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.57
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-2-methyl-1-benzothiophene 1,1-dioxide?
The IUPAC name of 6-bromo-3-chloro-2-methyl-1-benzothiophene 1,1-dioxide (CID 898340) is 6-bromo-3-chloro-2-methyl-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 6-bromo-3-chloro-2-methyl-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 6-bromo-3-chloro-2-methyl-1-benzothiophene 1,1-dioxide is CC1=C(Cl)c2ccc(Br)cc2S1(=O)=O.
What is the InChIKey of 6-bromo-3-chloro-2-methyl-1-benzothiophene 1,1-dioxide?
The InChIKey is LBCVBCXDQCOILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClO2S/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 6-bromo-3-chloro-2-methyl-1-benzothiophene 1,1-dioxide?
6-bromo-3-chloro-2-methyl-1-benzothiophene 1,1-dioxide has a molecular weight of 293.57 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-chloro-2-methyl-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 898340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).