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

C8H4BrClS2 — CID 130971751

IUPAC7-bromo-4-chloro-1-benzothiophene-3-thiol
SMILESSc1csc2c(Br)ccc(Cl)c12
InChIInChI=1S/C8H4BrClS2/c9-4-1-2-5(10)7-6(11)3-12-8(4)7/h1-3,11H
InChIKeyBLQYIDUIISDYOE-UHFFFAOYSA-N
MW279.61 g/mol
LogP4.61
Rot. Bonds

About 7-bromo-4-chloro-1-benzothiophene-3-thiol

7-bromo-4-chloro-1-benzothiophene-3-thiol (PubChem CID 130971751) has the molecular formula C8H4BrClS2 and a molecular weight of 279.61 g/mol. Its IUPAC name is 7-bromo-4-chloro-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name7-bromo-4-chloro-1-benzothiophene-3-thiol
PubChem CID130971751
Molecular FormulaC8H4BrClS2
Molecular Weight279.61 g/mol
Exact Mass277.86
IUPAC Name7-bromo-4-chloro-1-benzothiophene-3-thiol
SMILESSc1csc2c(Br)ccc(Cl)c12
InChIInChI=1S/C8H4BrClS2/c9-4-1-2-5(10)7-6(11)3-12-8(4)7/h1-3,11H
InChIKeyBLQYIDUIISDYOE-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

6-bromo-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130855212
3-(bromomethyl)-4,7-dichloro-1-benzothiophene
CID 91881957
4,7-dibromo-1-benzothiophene-3-carbonitrile
CID 130953719
4,7-dichloro-3-methyl-1-benzothiophene
CID 91881908
4,7-difluoro-1-benzothiophene-3-thiol
CID 130865976
6-chloro-7-sulfanyl-1-benzothiophen-3-ol
CID 130793067
3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol
CID 131030892
7-chloro-3-sulfanyl-1-benzothiophen-6-ol
CID 131123887
7-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
CID 130884454
4,7-dibromo-2-chloro-1-benzothiophene
CID 131145781
4-bromo-5-fluoro-1-benzothiophene-3-thiol
CID 130914607
4-bromo-7-chloro-2-benzothiophene-1,3-dicarbonitrile
CID 11000990

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-1-benzothiophene-3-thiol?
The IUPAC name of 7-bromo-4-chloro-1-benzothiophene-3-thiol (CID 130971751) is 7-bromo-4-chloro-1-benzothiophene-3-thiol.
What is the SMILES notation for 7-bromo-4-chloro-1-benzothiophene-3-thiol?
The canonical SMILES for 7-bromo-4-chloro-1-benzothiophene-3-thiol is Sc1csc2c(Br)ccc(Cl)c12.
What is the InChIKey of 7-bromo-4-chloro-1-benzothiophene-3-thiol?
The InChIKey is BLQYIDUIISDYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClS2/c9-4-1-2-5(10)7-6(11)3-12-8(4)7/h1-3,11H.
What are the key properties of 7-bromo-4-chloro-1-benzothiophene-3-thiol?
7-bromo-4-chloro-1-benzothiophene-3-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 7-bromo-4-chloro-1-benzothiophene-3-thiol is sourced from PubChem (CID 130971751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).