3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol

C9H5F2IS2 — CID 130870675

IUPAC3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol
SMILESFC(F)c1csc2c(S)ccc(I)c12
InChIInChI=1S/C9H5F2IS2/c10-9(11)4-3-14-8-6(13)2-1-5(12)7(4)8/h1-3,9,13H
InChIKeyIDQDWMOOPHTVDC-UHFFFAOYSA-N
MW342.17 g/mol
LogP4.73
Rot. Bonds1

About 3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol

3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol (PubChem CID 130870675) has the molecular formula C9H5F2IS2 and a molecular weight of 342.17 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol
PubChem CID130870675
Molecular FormulaC9H5F2IS2
Molecular Weight342.17 g/mol
Exact Mass341.88
IUPAC Name3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol
SMILESFC(F)c1csc2c(S)ccc(I)c12
InChIInChI=1S/C9H5F2IS2/c10-9(11)4-3-14-8-6(13)2-1-5(12)7(4)8/h1-3,9,13H
InChIKeyIDQDWMOOPHTVDC-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 54.73
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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Related Compounds

3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol
CID 130803205
6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol
CID 130854955
3-amino-7-iodo-1-benzothiophene-4-thiol
CID 130821055
3-(difluoromethyl)-7-methyl-1-benzothiophen-4-amine
CID 130805230
3-fluoro-7-iodo-1-benzothiophene-6-thiol
CID 131123099
4-iodo-3,7-dimethyl-1-benzothiophene
CID 131029346
5,7-dichloro-3-(difluoromethyl)-1-benzothiophene
CID 131198019
5-chloro-3-(difluoromethyl)-4-fluoro-1-benzothiophene
CID 131001333
3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol
CID 131146004
6-bromo-3-(difluoromethyl)-1-benzothiophen-4-amine
CID 130941806
7-(difluoromethyl)-5-iodo-3-methyl-1-benzothiophene
CID 131030950
4-hydroxy-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 131080794

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol?
The IUPAC name of 3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol (CID 130870675) is 3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol.
What is the SMILES notation for 3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol?
The canonical SMILES for 3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol is FC(F)c1csc2c(S)ccc(I)c12.
What is the InChIKey of 3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol?
The InChIKey is IDQDWMOOPHTVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2IS2/c10-9(11)4-3-14-8-6(13)2-1-5(12)7(4)8/h1-3,9,13H.
What are the key properties of 3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol?
3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol has a molecular weight of 342.17 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol is sourced from PubChem (CID 130870675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).