4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene

C9H6BrIS2 — CID 130839750

IUPAC4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene
SMILESCSc1cc(I)c(Br)c2ccsc12
InChIInChI=1S/C9H6BrIS2/c1-12-7-4-6(11)8(10)5-2-3-13-9(5)7/h2-4H,1H3
InChIKeyABRDYNGFCXJALH-UHFFFAOYSA-N
MW385.09 g/mol
LogP4.99
Rot. Bonds1

About 4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene

4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene (PubChem CID 130839750) has the molecular formula C9H6BrIS2 and a molecular weight of 385.09 g/mol. Its IUPAC name is 4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene
PubChem CID130839750
Molecular FormulaC9H6BrIS2
Molecular Weight385.09 g/mol
Exact Mass383.81
IUPAC Name4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene
SMILESCSc1cc(I)c(Br)c2ccsc12
InChIInChI=1S/C9H6BrIS2/c1-12-7-4-6(11)8(10)5-2-3-13-9(5)7/h2-4H,1H3
InChIKeyABRDYNGFCXJALH-UHFFFAOYSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.09
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-5-iodo-7-methylsulfanyl-1-benzothiophene
CID 131145532
4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol
CID 131033759
6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol
CID 130821648
7-ethyl-4-iodo-6-methylsulfanyl-1-benzothiophene
CID 131196112
7-bromo-4-chloro-6-methylsulfanyl-1-benzothiophene
CID 130970948
4,5-dichloro-7-methylsulfanyl-1-benzothiophene
CID 130825861
4,6-diiodo-7-methylsulfanyl-1-benzothiophene
CID 130805428
5,7-diiodo-4-methylsulfanyl-1-benzothiophene
CID 130969546
6-bromo-7-(bromomethyl)-4-methylsulfanyl-1-benzothiophene
CID 130951781
5-bromo-6-iodo-4-methoxy-1-benzothiophene
CID 131059967
7-fluoro-5-iodo-4-methylsulfanyl-1-benzothiophene
CID 130913449
(7-methylsulfanyl-5-sulfanyl-1-benzothiophen-4-yl)methanol
CID 130857326

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene?
The IUPAC name of 4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene (CID 130839750) is 4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene is CSc1cc(I)c(Br)c2ccsc12.
What is the InChIKey of 4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene?
The InChIKey is ABRDYNGFCXJALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrIS2/c1-12-7-4-6(11)8(10)5-2-3-13-9(5)7/h2-4H,1H3.
What are the key properties of 4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene?
4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene has a molecular weight of 385.09 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 130839750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).