3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol

C9H5F3S2 — CID 130803205

IUPAC3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol
SMILESFc1cc(S)c2scc(C(F)F)c2c1
InChIInChI=1S/C9H5F3S2/c10-4-1-5-6(9(11)12)3-14-8(5)7(13)2-4/h1-3,9,13H
InChIKeyCAHZBWLHWKUVCM-UHFFFAOYSA-N
MW234.27 g/mol
LogP4.27
Rot. Bonds1

About 3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol

3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol (PubChem CID 130803205) has the molecular formula C9H5F3S2 and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol
PubChem CID130803205
Molecular FormulaC9H5F3S2
Molecular Weight234.27 g/mol
Exact Mass233.98
IUPAC Name3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol
SMILESFc1cc(S)c2scc(C(F)F)c2c1
InChIInChI=1S/C9H5F3S2/c10-4-1-5-6(9(11)12)3-14-8(5)7(13)2-4/h1-3,9,13H
InChIKeyCAHZBWLHWKUVCM-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 54.27
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

5,7-dichloro-3-(difluoromethyl)-1-benzothiophene
CID 131198019
3-(difluoromethyl)-4-iodo-1-benzothiophene-7-thiol
CID 130870675
6-amino-3-(difluoromethyl)-1-benzothiophene-7-thiol
CID 130854955
6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol
CID 130839684
3-(difluoromethyl)-5,6-difluoro-1-benzothiophene
CID 131029323
5-chloro-4-(difluoromethyl)-1-benzothiophene-7-thiol
CID 130956720
5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol
CID 131146110
7-(difluoromethyl)-1-benzothiophene-3,5-diol
CID 131031223
2-chloro-4-(difluoromethyl)-6-fluoro-1-benzothiophene
CID 130803877
7-sulfanyl-1-benzothiophene-3,5-diol
CID 130803540
3,5-dimethyl-1-benzothiophene-7-thiol
CID 131098252
3-bromo-7-(difluoromethyl)-1-benzothiophen-5-amine
CID 131191017

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol?
The IUPAC name of 3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol (CID 130803205) is 3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol.
What is the SMILES notation for 3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol?
The canonical SMILES for 3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol is Fc1cc(S)c2scc(C(F)F)c2c1.
What is the InChIKey of 3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol?
The InChIKey is CAHZBWLHWKUVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3S2/c10-4-1-5-6(9(11)12)3-14-8(5)7(13)2-4/h1-3,9,13H.
What are the key properties of 3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol?
3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol has a molecular weight of 234.27 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol is sourced from PubChem (CID 130803205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).