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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Related Compounds

3-bromo-3-methyl-2H-1-benzothiophene
CID 142211498
2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene
CID 86757174
2,3-dimethoxy-3-methyl-2H-1-benzothiophene
CID 15731489
(2R,4R)-2-(4-bromophenyl)-4-methyl-2,3-dihydrothiochromen-4-ol
CID 177412083
4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid
CID 165485156
ethane;9-fluoro-9-methylfluorene
CID 163249751
1-bromo-1,2,2,3,3-pentamethylindene
CID 141477429
(15S,16R)-1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-diol
CID 125495959
3-fluoro-3-methyl-2H-inden-1-one
CID 122380797
3,3-dimethyl-1,2-benzothiazol-2-amine
CID 166904749
1-(2-bromo-1-methylcyclopropyl)-2-methylbenzene
CID 102395819
10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 145441815

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).