2-chloro-7-fluoro-1-benzothiophene-3-thiol

C8H4ClFS2 — CID 131191064

IUPAC2-chloro-7-fluoro-1-benzothiophene-3-thiol
SMILESFc1cccc2c(S)c(Cl)sc12
InChIInChI=1S/C8H4ClFS2/c9-8-6(11)4-2-1-3-5(10)7(4)12-8/h1-3,11H
InChIKeyORKJKOFTPKVUPN-UHFFFAOYSA-N
MW218.71 g/mol
LogP3.98
Rot. Bonds

About 2-chloro-7-fluoro-1-benzothiophene-3-thiol

2-chloro-7-fluoro-1-benzothiophene-3-thiol (PubChem CID 131191064) has the molecular formula C8H4ClFS2 and a molecular weight of 218.71 g/mol. Its IUPAC name is 2-chloro-7-fluoro-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name2-chloro-7-fluoro-1-benzothiophene-3-thiol
PubChem CID131191064
Molecular FormulaC8H4ClFS2
Molecular Weight218.71 g/mol
Exact Mass217.94
IUPAC Name2-chloro-7-fluoro-1-benzothiophene-3-thiol
SMILESFc1cccc2c(S)c(Cl)sc12
InChIInChI=1S/C8H4ClFS2/c9-8-6(11)4-2-1-3-5(10)7(4)12-8/h1-3,11H
InChIKeyORKJKOFTPKVUPN-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-fluoro-1-benzothiophene-3-thiol?
The IUPAC name of 2-chloro-7-fluoro-1-benzothiophene-3-thiol (CID 131191064) is 2-chloro-7-fluoro-1-benzothiophene-3-thiol.
What is the SMILES notation for 2-chloro-7-fluoro-1-benzothiophene-3-thiol?
The canonical SMILES for 2-chloro-7-fluoro-1-benzothiophene-3-thiol is Fc1cccc2c(S)c(Cl)sc12.
What is the InChIKey of 2-chloro-7-fluoro-1-benzothiophene-3-thiol?
The InChIKey is ORKJKOFTPKVUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClFS2/c9-8-6(11)4-2-1-3-5(10)7(4)12-8/h1-3,11H.
What are the key properties of 2-chloro-7-fluoro-1-benzothiophene-3-thiol?
2-chloro-7-fluoro-1-benzothiophene-3-thiol has a molecular weight of 218.71 g/mol, XLogP of 3.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-fluoro-1-benzothiophene-3-thiol is sourced from PubChem (CID 131191064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).