3-bromo-2-chloro-1-benzothiophene-4-thiol

C8H4BrClS2 — CID 131059981

IUPAC3-bromo-2-chloro-1-benzothiophene-4-thiol
SMILESSc1cccc2sc(Cl)c(Br)c12
InChIInChI=1S/C8H4BrClS2/c9-7-6-4(11)2-1-3-5(6)12-8(7)10/h1-3,11H
InChIKeyRXVBVUHUVROEBG-UHFFFAOYSA-N
MW279.61 g/mol
LogP4.61
Rot. Bonds

About 3-bromo-2-chloro-1-benzothiophene-4-thiol

3-bromo-2-chloro-1-benzothiophene-4-thiol (PubChem CID 131059981) has the molecular formula C8H4BrClS2 and a molecular weight of 279.61 g/mol. Its IUPAC name is 3-bromo-2-chloro-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name3-bromo-2-chloro-1-benzothiophene-4-thiol
PubChem CID131059981
Molecular FormulaC8H4BrClS2
Molecular Weight279.61 g/mol
Exact Mass277.86
IUPAC Name3-bromo-2-chloro-1-benzothiophene-4-thiol
SMILESSc1cccc2sc(Cl)c(Br)c12
InChIInChI=1S/C8H4BrClS2/c9-7-6-4(11)2-1-3-5(6)12-8(7)10/h1-3,11H
InChIKeyRXVBVUHUVROEBG-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid
CID 131096718
2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol
CID 130805162
3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile
CID 130970976
3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130884370
3-chloro-2-sulfanyl-1-benzothiophen-4-ol
CID 130885344
2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130821354
(2-chloro-4-ethyl-1-benzothiophen-3-yl)methanol
CID 131217352
3,4-dibromo-2-methyl-1-benzothiophene
CID 131074757
3-bromo-1-benzothiophene-2-thiol
CID 130235749
4-bromo-3-chloro-2-(chloromethyl)-1-benzothiophene
CID 130820859
2-bromo-4-chloro-3-ethoxy-1-benzothiophene
CID 131034318
4-sulfanyl-1,2-benzothiazol-3-one
CID 123166772

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-1-benzothiophene-4-thiol?
The IUPAC name of 3-bromo-2-chloro-1-benzothiophene-4-thiol (CID 131059981) is 3-bromo-2-chloro-1-benzothiophene-4-thiol.
What is the SMILES notation for 3-bromo-2-chloro-1-benzothiophene-4-thiol?
The canonical SMILES for 3-bromo-2-chloro-1-benzothiophene-4-thiol is Sc1cccc2sc(Cl)c(Br)c12.
What is the InChIKey of 3-bromo-2-chloro-1-benzothiophene-4-thiol?
The InChIKey is RXVBVUHUVROEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClS2/c9-7-6-4(11)2-1-3-5(6)12-8(7)10/h1-3,11H.
What are the key properties of 3-bromo-2-chloro-1-benzothiophene-4-thiol?
3-bromo-2-chloro-1-benzothiophene-4-thiol has a molecular weight of 279.61 g/mol, XLogP of 4.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-1-benzothiophene-4-thiol is sourced from PubChem (CID 131059981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).