3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol

C9H6BrClS2 — CID 131030892

IUPAC3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol
SMILESSc1ccc2c(Br)csc2c1CCl
InChIInChI=1S/C9H6BrClS2/c10-7-4-13-9-5(7)1-2-8(12)6(9)3-11/h1-2,4,12H,3H2
InChIKeyCQHVXXQVVWNATR-UHFFFAOYSA-N
MW293.64 g/mol
LogP4.69
Rot. Bonds1

About 3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol

3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol (PubChem CID 131030892) has the molecular formula C9H6BrClS2 and a molecular weight of 293.64 g/mol. Its IUPAC name is 3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol
PubChem CID131030892
Molecular FormulaC9H6BrClS2
Molecular Weight293.64 g/mol
Exact Mass291.88
IUPAC Name3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol
SMILESSc1ccc2c(Br)csc2c1CCl
InChIInChI=1S/C9H6BrClS2/c10-7-4-13-9-5(7)1-2-8(12)6(9)3-11/h1-2,4,12H,3H2
InChIKeyCQHVXXQVVWNATR-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.64
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol
CID 131146664
3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol
CID 131060149
7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol
CID 130969279
(3-bromo-7-chloro-1-benzothiophen-6-yl)methanol
CID 130792540
7-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130900246
7-(chloromethyl)-6-fluoro-3-methyl-1-benzothiophene
CID 130840063
7-(chloromethyl)-6-iodo-1-benzothiophen-3-ol
CID 130971126
7-(chloromethyl)-6-ethyl-1-benzothiophen-3-ol
CID 130987982
6-chloro-7-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130792406
[3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol
CID 130914343
6-bromo-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130855212
3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene
CID 130884972

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol?
The IUPAC name of 3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol (CID 131030892) is 3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol.
What is the SMILES notation for 3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol?
The canonical SMILES for 3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol is Sc1ccc2c(Br)csc2c1CCl.
What is the InChIKey of 3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol?
The InChIKey is CQHVXXQVVWNATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClS2/c10-7-4-13-9-5(7)1-2-8(12)6(9)3-11/h1-2,4,12H,3H2.
What are the key properties of 3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol?
3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol has a molecular weight of 293.64 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol is sourced from PubChem (CID 131030892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).