3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene

C10H8BrIS2 — CID 130840021

IUPAC3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene
SMILESCSc1cc2c(CBr)csc2cc1I
InChIInChI=1S/C10H8BrIS2/c1-13-10-2-7-6(4-11)5-14-9(7)3-8(10)12/h2-3,5H,4H2,1H3
InChIKeySYAKXWPGNXHWEY-UHFFFAOYSA-N
MW399.12 g/mol
LogP5.12
Rot. Bonds2

About 3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene

3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene (PubChem CID 130840021) has the molecular formula C10H8BrIS2 and a molecular weight of 399.12 g/mol. Its IUPAC name is 3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene
PubChem CID130840021
Molecular FormulaC10H8BrIS2
Molecular Weight399.12 g/mol
Exact Mass397.83
IUPAC Name3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene
SMILESCSc1cc2c(CBr)csc2cc1I
InChIInChI=1S/C10H8BrIS2/c1-13-10-2-7-6(4-11)5-14-9(7)3-8(10)12/h2-3,5H,4H2,1H3
InChIKeySYAKXWPGNXHWEY-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.12
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(bromomethyl)-5,6-difluoro-1-benzothiophene
CID 130855657
5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene
CID 130941891
6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene
CID 130786017
3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol
CID 130942213
3-(bromomethyl)-7-chloro-5-methylsulfanyl-1-benzothiophene
CID 131080277
5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 130884248
3-(bromomethyl)-6-ethyl-4-iodo-1-benzothiophene
CID 131123886
4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene
CID 131096710
(6-chloro-3-methylsulfanyl-1-benzothiophen-5-yl)methanol
CID 130988003
3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol
CID 131146004
5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130961310
3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile
CID 130955874

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene?
The IUPAC name of 3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene (CID 130840021) is 3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene is CSc1cc2c(CBr)csc2cc1I.
What is the InChIKey of 3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene?
The InChIKey is SYAKXWPGNXHWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrIS2/c1-13-10-2-7-6(4-11)5-14-9(7)3-8(10)12/h2-3,5H,4H2,1H3.
What are the key properties of 3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene?
3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene has a molecular weight of 399.12 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 130840021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).