5-bromo-3-methyl-1-benzothiophene

C9H7BrS — CID 14175764

IUPAC5-bromo-3-methyl-1-benzothiophene
SMILESCc1csc2ccc(Br)cc12
InChIInChI=1S/C9H7BrS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5H,1H3
InChIKeyYSYLNZAFOPVZLP-UHFFFAOYSA-N
MW227.13 g/mol
LogP3.97
Rot. Bonds

About 5-bromo-3-methyl-1-benzothiophene

5-bromo-3-methyl-1-benzothiophene (PubChem CID 14175764) has the molecular formula C9H7BrS and a molecular weight of 227.13 g/mol. Its IUPAC name is 5-bromo-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name5-bromo-3-methyl-1-benzothiophene
PubChem CID14175764
Molecular FormulaC9H7BrS
Molecular Weight227.13 g/mol
Exact Mass225.95
IUPAC Name5-bromo-3-methyl-1-benzothiophene
SMILESCc1csc2ccc(Br)cc12
InChIInChI=1S/C9H7BrS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5H,1H3
InChIKeyYSYLNZAFOPVZLP-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Bromobenzo(b)thiophene-2-boronic acid
CID 23005355
3-Methylbenzo[b]thiophene
CID 73817
5-Bromo-1-benzothiophene
CID 2776578
(5-Bromobenzo[b]thiophen-3-yl)methanamine
CID 7537503
2-Bromobenzo(b)thiophene
CID 94786
2,3-Dibromo-1-benzothiophene
CID 94977
2-Bromodibenzothiophene
CID 299508
4-Bromodibenzothiophene
CID 458352
4-Bromobenzo[b]thiophene
CID 12094208
3-Bromo-2-methyl-1-benzothiophene
CID 821864
Benzo(b)thiophene, 3-bromo-
CID 123250
2,8-Dibromodibenzothiophene
CID 631120

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1-benzothiophene?
The IUPAC name of 5-bromo-3-methyl-1-benzothiophene (CID 14175764) is 5-bromo-3-methyl-1-benzothiophene.
What is the SMILES notation for 5-bromo-3-methyl-1-benzothiophene?
The canonical SMILES for 5-bromo-3-methyl-1-benzothiophene is Cc1csc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-methyl-1-benzothiophene?
The InChIKey is YSYLNZAFOPVZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5H,1H3.
What are the key properties of 5-bromo-3-methyl-1-benzothiophene?
5-bromo-3-methyl-1-benzothiophene has a molecular weight of 227.13 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1-benzothiophene is sourced from PubChem (CID 14175764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).