3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene

C11H10Br2S — CID 131098238

IUPAC3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene
SMILESCCc1cc(CBr)cc2scc(Br)c12
InChIInChI=1S/C11H10Br2S/c1-2-8-3-7(5-12)4-10-11(8)9(13)6-14-10/h3-4,6H,2,5H2,1H3
InChIKeyTTXDIWYJYALWKI-UHFFFAOYSA-N
MW334.08 g/mol
LogP5.12
Rot. Bonds2

About 3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene

3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene (PubChem CID 131098238) has the molecular formula C11H10Br2S and a molecular weight of 334.08 g/mol. Its IUPAC name is 3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene
PubChem CID131098238
Molecular FormulaC11H10Br2S
Molecular Weight334.08 g/mol
Exact Mass331.89
IUPAC Name3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene
SMILESCCc1cc(CBr)cc2scc(Br)c12
InChIInChI=1S/C11H10Br2S/c1-2-8-3-7(5-12)4-10-11(8)9(13)6-14-10/h3-4,6H,2,5H2,1H3
InChIKeyTTXDIWYJYALWKI-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.08
LogP ≤ 55.12
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

6-(bromomethyl)-3-ethyl-1-benzothiophen-4-amine
CID 131138124
4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile
CID 131215700
3-(bromomethyl)-6-ethyl-4-iodo-1-benzothiophene
CID 131123886
4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene
CID 130865317
4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol
CID 131145133
(4-bromo-3-methyl-1-benzothiophen-6-yl)methanol
CID 130839310
6-bromo-4-chloro-3-ethyl-1-benzothiophene
CID 131119385
4-ethyl-6-fluoro-1-benzothiophen-3-ol
CID 130826695
3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine
CID 130826444
7-bromo-3-(bromomethyl)-5-ethyl-1-benzothiophene
CID 130870265
1-bromo-2-ethyl-4,5-dimethylbenzene
CID 90213759
5-(bromomethyl)-2-chloro-7-ethyl-1-benzothiophene
CID 131060216

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene?
The IUPAC name of 3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene (CID 131098238) is 3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene.
What is the SMILES notation for 3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene?
The canonical SMILES for 3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene is CCc1cc(CBr)cc2scc(Br)c12.
What is the InChIKey of 3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene?
The InChIKey is TTXDIWYJYALWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2S/c1-2-8-3-7(5-12)4-10-11(8)9(13)6-14-10/h3-4,6H,2,5H2,1H3.
What are the key properties of 3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene?
3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene has a molecular weight of 334.08 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene is sourced from PubChem (CID 131098238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).