3-bromo-2-(3,5-dimethylphenyl)-1-benzothiophene

C16H13BrS — CID 133053605

IUPAC3-bromo-2-(3,5-dimethylphenyl)-1-benzothiophene
SMILESCc1cc(C)cc(-c2sc3ccccc3c2Br)c1
InChIInChI=1S/C16H13BrS/c1-10-7-11(2)9-12(8-10)16-15(17)13-5-3-4-6-14(13)18-16/h3-9H,1-2H3
InChIKeyAMPBGPOMHHXJRD-UHFFFAOYSA-N
MW317.25 g/mol
LogP5.95
Rot. Bonds1

About 3-bromo-2-(3,5-dimethylphenyl)-1-benzothiophene

3-bromo-2-(3,5-dimethylphenyl)-1-benzothiophene (PubChem CID 133053605) has the molecular formula C16H13BrS and a molecular weight of 317.25 g/mol. Its IUPAC name is 3-bromo-2-(3,5-dimethylphenyl)-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-2-(3,5-dimethylphenyl)-1-benzothiophene
PubChem CID133053605
Molecular FormulaC16H13BrS
Molecular Weight317.25 g/mol
Exact Mass315.99
IUPAC Name3-bromo-2-(3,5-dimethylphenyl)-1-benzothiophene
SMILESCc1cc(C)cc(-c2sc3ccccc3c2Br)c1
InChIInChI=1S/C16H13BrS/c1-10-7-11(2)9-12(8-10)16-15(17)13-5-3-4-6-14(13)18-16/h3-9H,1-2H3
InChIKeyAMPBGPOMHHXJRD-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.25
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-Bis(4-bromophenyl)thiophene
CID 268923
5-Bromo-1-benzothiophene
CID 2776578
2-Bromobenzo(b)thiophene
CID 94786
2,3-Dibromo-1-benzothiophene
CID 94977
2-Bromodibenzothiophene
CID 299508
4-Bromodibenzothiophene
CID 458352
2-Methyl-dibenzothiophene
CID 35700
Benzo(b)thiophene, 2,7-dimethyl-
CID 85502
4-Methyldibenzothiophene
CID 30364
4-Bromobenzo[b]thiophene
CID 12094208
3-Bromo-2-methyl-1-benzothiophene
CID 821864
Benzo(b)thiophene, 3-bromo-
CID 123250

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3,5-dimethylphenyl)-1-benzothiophene?
The IUPAC name of 3-bromo-2-(3,5-dimethylphenyl)-1-benzothiophene (CID 133053605) is 3-bromo-2-(3,5-dimethylphenyl)-1-benzothiophene.
What is the SMILES notation for 3-bromo-2-(3,5-dimethylphenyl)-1-benzothiophene?
The canonical SMILES for 3-bromo-2-(3,5-dimethylphenyl)-1-benzothiophene is Cc1cc(C)cc(-c2sc3ccccc3c2Br)c1.
What is the InChIKey of 3-bromo-2-(3,5-dimethylphenyl)-1-benzothiophene?
The InChIKey is AMPBGPOMHHXJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrS/c1-10-7-11(2)9-12(8-10)16-15(17)13-5-3-4-6-14(13)18-16/h3-9H,1-2H3.
What are the key properties of 3-bromo-2-(3,5-dimethylphenyl)-1-benzothiophene?
3-bromo-2-(3,5-dimethylphenyl)-1-benzothiophene has a molecular weight of 317.25 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3,5-dimethylphenyl)-1-benzothiophene is sourced from PubChem (CID 133053605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).