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

C9H5F3S2 — CID 130839684

IUPAC6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol
SMILESFc1csc2cc(C(F)F)c(S)cc12
InChIInChI=1S/C9H5F3S2/c10-6-3-14-8-2-5(9(11)12)7(13)1-4(6)8/h1-3,9,13H
InChIKeyATUULGHPWVTLPR-UHFFFAOYSA-N
MW234.27 g/mol
LogP4.27
Rot. Bonds1

About 6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol

6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol (PubChem CID 130839684) has the molecular formula C9H5F3S2 and a molecular weight of 234.27 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol.

Molecular Properties

Compound Name6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol
PubChem CID130839684
Molecular FormulaC9H5F3S2
Molecular Weight234.27 g/mol
Exact Mass233.98
IUPAC Name6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol
SMILESFc1csc2cc(C(F)F)c(S)cc12
InChIInChI=1S/C9H5F3S2/c10-6-3-14-8-2-5(9(11)12)7(13)1-4(6)8/h1-3,9,13H
InChIKeyATUULGHPWVTLPR-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'}

Analyze 6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(difluoromethyl)-3-fluoro-1-benzothiophen-5-ol
CID 130788372
5-chloro-6-(difluoromethyl)-1-benzothiophene-3-thiol
CID 131146110
3-(difluoromethyl)-5,6-difluoro-1-benzothiophene
CID 131029323
6-(difluoromethyl)-5-fluoro-3-methyl-1-benzothiophene
CID 131033968
3-(difluoromethyl)-5-fluoro-1-benzothiophene-7-thiol
CID 130803205
5-bromo-3-fluoro-1-benzothiophen-6-ol
CID 130961255
6-chloro-4-(difluoromethyl)-1-benzothiophene-3-thiol
CID 130885364
6-(difluoromethyl)-3-iodo-1-benzothiophen-5-amine
CID 130839743
3-fluoro-5-iodo-1-benzothiophen-6-amine
CID 130788932
3-(difluoromethyl)-4-fluoro-6-methyl-1-benzothiophene
CID 130805378
6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine
CID 131145928
5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene
CID 130941891

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol?
The IUPAC name of 6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol (CID 130839684) is 6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol.
What is the SMILES notation for 6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol?
The canonical SMILES for 6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol is Fc1csc2cc(C(F)F)c(S)cc12.
What is the InChIKey of 6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol?
The InChIKey is ATUULGHPWVTLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3S2/c10-6-3-14-8-2-5(9(11)12)7(13)1-4(6)8/h1-3,9,13H.
What are the key properties of 6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol?
6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-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 6-(difluoromethyl)-3-fluoro-1-benzothiophene-5-thiol is sourced from PubChem (CID 130839684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).