3-fluoro-7-iodo-1-benzothiophene-6-thiol

C8H4FIS2 — CID 131123099

IUPAC3-fluoro-7-iodo-1-benzothiophene-6-thiol
SMILESFc1csc2c(I)c(S)ccc12
InChIInChI=1S/C8H4FIS2/c9-5-3-12-8-4(5)1-2-6(11)7(8)10/h1-3,11H
InChIKeyRSCOUFPRLKOEFU-UHFFFAOYSA-N
MW310.16 g/mol
LogP3.93
Rot. Bonds

About 3-fluoro-7-iodo-1-benzothiophene-6-thiol

3-fluoro-7-iodo-1-benzothiophene-6-thiol (PubChem CID 131123099) has the molecular formula C8H4FIS2 and a molecular weight of 310.16 g/mol. Its IUPAC name is 3-fluoro-7-iodo-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name3-fluoro-7-iodo-1-benzothiophene-6-thiol
PubChem CID131123099
Molecular FormulaC8H4FIS2
Molecular Weight310.16 g/mol
Exact Mass309.88
IUPAC Name3-fluoro-7-iodo-1-benzothiophene-6-thiol
SMILESFc1csc2c(I)c(S)ccc12
InChIInChI=1S/C8H4FIS2/c9-5-3-12-8-4(5)1-2-6(11)7(8)10/h1-3,11H
InChIKeyRSCOUFPRLKOEFU-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-iodo-1-benzothiophene-6-thiol?
The IUPAC name of 3-fluoro-7-iodo-1-benzothiophene-6-thiol (CID 131123099) is 3-fluoro-7-iodo-1-benzothiophene-6-thiol.
What is the SMILES notation for 3-fluoro-7-iodo-1-benzothiophene-6-thiol?
The canonical SMILES for 3-fluoro-7-iodo-1-benzothiophene-6-thiol is Fc1csc2c(I)c(S)ccc12.
What is the InChIKey of 3-fluoro-7-iodo-1-benzothiophene-6-thiol?
The InChIKey is RSCOUFPRLKOEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FIS2/c9-5-3-12-8-4(5)1-2-6(11)7(8)10/h1-3,11H.
What are the key properties of 3-fluoro-7-iodo-1-benzothiophene-6-thiol?
3-fluoro-7-iodo-1-benzothiophene-6-thiol has a molecular weight of 310.16 g/mol, XLogP of 3.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-iodo-1-benzothiophene-6-thiol is sourced from PubChem (CID 131123099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).