2,3-dibromo-3-methyl-2H-1-benzothiophene

C9H8Br2S — CID 163861029

IUPAC2,3-dibromo-3-methyl-2H-1-benzothiophene
SMILESCC1(Br)c2ccccc2SC1Br
InChIInChI=1S/C9H8Br2S/c1-9(11)6-4-2-3-5-7(6)12-8(9)10/h2-5,8H,1H3
InChIKeyPCNXJJLLEAKRTL-UHFFFAOYSA-N
MW308.04 g/mol
LogP4.12
Rot. Bonds

About 2,3-dibromo-3-methyl-2H-1-benzothiophene

2,3-dibromo-3-methyl-2H-1-benzothiophene (PubChem CID 163861029) has the molecular formula C9H8Br2S and a molecular weight of 308.04 g/mol. Its IUPAC name is 2,3-dibromo-3-methyl-2H-1-benzothiophene.

Molecular Properties

Compound Name2,3-dibromo-3-methyl-2H-1-benzothiophene
PubChem CID163861029
Molecular FormulaC9H8Br2S
Molecular Weight308.04 g/mol
Exact Mass305.87
IUPAC Name2,3-dibromo-3-methyl-2H-1-benzothiophene
SMILESCC1(Br)c2ccccc2SC1Br
InChIInChI=1S/C9H8Br2S/c1-9(11)6-4-2-3-5-7(6)12-8(9)10/h2-5,8H,1H3
InChIKeyPCNXJJLLEAKRTL-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.04
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-3-methyl-2H-1-benzothiophene?
The IUPAC name of 2,3-dibromo-3-methyl-2H-1-benzothiophene (CID 163861029) is 2,3-dibromo-3-methyl-2H-1-benzothiophene.
What is the SMILES notation for 2,3-dibromo-3-methyl-2H-1-benzothiophene?
The canonical SMILES for 2,3-dibromo-3-methyl-2H-1-benzothiophene is CC1(Br)c2ccccc2SC1Br.
What is the InChIKey of 2,3-dibromo-3-methyl-2H-1-benzothiophene?
The InChIKey is PCNXJJLLEAKRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2S/c1-9(11)6-4-2-3-5-7(6)12-8(9)10/h2-5,8H,1H3.
What are the key properties of 2,3-dibromo-3-methyl-2H-1-benzothiophene?
2,3-dibromo-3-methyl-2H-1-benzothiophene has a molecular weight of 308.04 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-3-methyl-2H-1-benzothiophene is sourced from PubChem (CID 163861029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).