3-bromo-2-iodo-1-benzothiophene-5-thiol

C8H4BrIS2 — CID 130865400

IUPAC3-bromo-2-iodo-1-benzothiophene-5-thiol
SMILESSc1ccc2sc(I)c(Br)c2c1
InChIInChI=1S/C8H4BrIS2/c9-7-5-3-4(11)1-2-6(5)12-8(7)10/h1-3,11H
InChIKeyJPFJTCUNOBGLRC-UHFFFAOYSA-N
MW371.06 g/mol
LogP4.56
Rot. Bonds

About 3-bromo-2-iodo-1-benzothiophene-5-thiol

3-bromo-2-iodo-1-benzothiophene-5-thiol (PubChem CID 130865400) has the molecular formula C8H4BrIS2 and a molecular weight of 371.06 g/mol. Its IUPAC name is 3-bromo-2-iodo-1-benzothiophene-5-thiol.

Molecular Properties

Compound Name3-bromo-2-iodo-1-benzothiophene-5-thiol
PubChem CID130865400
Molecular FormulaC8H4BrIS2
Molecular Weight371.06 g/mol
Exact Mass369.80
IUPAC Name3-bromo-2-iodo-1-benzothiophene-5-thiol
SMILESSc1ccc2sc(I)c(Br)c2c1
InChIInChI=1S/C8H4BrIS2/c9-7-5-3-4(11)1-2-6(5)12-8(7)10/h1-3,11H
InChIKeyJPFJTCUNOBGLRC-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.06
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-methylsulfanyl-1-benzothiophene-5-thiol
CID 130913392
2,3,5-triiodo-1-benzothiophene
CID 130941786
3-bromo-4-iodobenzenethiol
CID 91873960
2-bromo-4-fluoro-5-iodo-1-benzothiophene
CID 130805978
2-bromo-8-iododibenzothiophene
CID 90306270
3-bromo-1-benzothiophene-2-thiol
CID 130235749
4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol
CID 130792230
3-methylsulfanyl-5-sulfanyl-1-benzothiophene-2-carbonitrile
CID 131145313
2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene
CID 130877369
(4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol
CID 131123417
(2-bromo-5-iodo-1-benzothiophen-4-yl)methanol
CID 130855107
5-bromo-4-iodo-1-benzothiophene-6-thiol
CID 131001287

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-iodo-1-benzothiophene-5-thiol?
The IUPAC name of 3-bromo-2-iodo-1-benzothiophene-5-thiol (CID 130865400) is 3-bromo-2-iodo-1-benzothiophene-5-thiol.
What is the SMILES notation for 3-bromo-2-iodo-1-benzothiophene-5-thiol?
The canonical SMILES for 3-bromo-2-iodo-1-benzothiophene-5-thiol is Sc1ccc2sc(I)c(Br)c2c1.
What is the InChIKey of 3-bromo-2-iodo-1-benzothiophene-5-thiol?
The InChIKey is JPFJTCUNOBGLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrIS2/c9-7-5-3-4(11)1-2-6(5)12-8(7)10/h1-3,11H.
What are the key properties of 3-bromo-2-iodo-1-benzothiophene-5-thiol?
3-bromo-2-iodo-1-benzothiophene-5-thiol has a molecular weight of 371.06 g/mol, XLogP of 4.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-iodo-1-benzothiophene-5-thiol is sourced from PubChem (CID 130865400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).