7-(difluoromethyl)-2-fluoro-1-benzothiophene-5-thiol

C9H5F3S2 — CID 131191618

IUPAC7-(difluoromethyl)-2-fluoro-1-benzothiophene-5-thiol
SMILESFc1cc2cc(S)cc(C(F)F)c2s1
InChIInChI=1S/C9H5F3S2/c10-7-2-4-1-5(13)3-6(9(11)12)8(4)14-7/h1-3,9,13H
InChIKeyFOTFAPQUVHDQFB-UHFFFAOYSA-N
MW234.27 g/mol
LogP4.27
Rot. Bonds1

About 7-(difluoromethyl)-2-fluoro-1-benzothiophene-5-thiol

7-(difluoromethyl)-2-fluoro-1-benzothiophene-5-thiol (PubChem CID 131191618) has the molecular formula C9H5F3S2 and a molecular weight of 234.27 g/mol. Its IUPAC name is 7-(difluoromethyl)-2-fluoro-1-benzothiophene-5-thiol.

Molecular Properties

Compound Name7-(difluoromethyl)-2-fluoro-1-benzothiophene-5-thiol
PubChem CID131191618
Molecular FormulaC9H5F3S2
Molecular Weight234.27 g/mol
Exact Mass233.98
IUPAC Name7-(difluoromethyl)-2-fluoro-1-benzothiophene-5-thiol
SMILESFc1cc2cc(S)cc(C(F)F)c2s1
InChIInChI=1S/C9H5F3S2/c10-7-2-4-1-5(13)3-6(9(11)12)8(4)14-7/h1-3,9,13H
InChIKeyFOTFAPQUVHDQFB-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

6-(difluoromethyl)-2-fluoro-7-methyl-1-benzothiophene
CID 130805528
2,5,7-trifluoro-1-benzothiophene
CID 130786065
7-(difluoromethyl)-2-fluoro-1-benzothiophen-6-amine
CID 131215588
7-bromo-2-fluoro-1-benzothiophen-6-ol
CID 130854965
2-(difluoromethyl)-7-fluoro-1-benzothiophene-6-thiol
CID 130803203
(2-fluoro-7-sulfanyl-1-benzothiophen-6-yl)methanol
CID 130944049
7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol
CID 131034069
5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol
CID 130792314
2-fluoro-7-iodo-5-methylsulfanyl-1-benzothiophene
CID 130913448
2-fluoro-6-nitro-1-benzothiophene-7-thiol
CID 131150658
3-(difluoromethyl)-4-(trifluoromethoxy)benzenethiol
CID 170998815
7-(difluoromethyl)-1-benzothiophene-2,4-diamine
CID 130803243

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-2-fluoro-1-benzothiophene-5-thiol?
The IUPAC name of 7-(difluoromethyl)-2-fluoro-1-benzothiophene-5-thiol (CID 131191618) is 7-(difluoromethyl)-2-fluoro-1-benzothiophene-5-thiol.
What is the SMILES notation for 7-(difluoromethyl)-2-fluoro-1-benzothiophene-5-thiol?
The canonical SMILES for 7-(difluoromethyl)-2-fluoro-1-benzothiophene-5-thiol is Fc1cc2cc(S)cc(C(F)F)c2s1.
What is the InChIKey of 7-(difluoromethyl)-2-fluoro-1-benzothiophene-5-thiol?
The InChIKey is FOTFAPQUVHDQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3S2/c10-7-2-4-1-5(13)3-6(9(11)12)8(4)14-7/h1-3,9,13H.
What are the key properties of 7-(difluoromethyl)-2-fluoro-1-benzothiophene-5-thiol?
7-(difluoromethyl)-2-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 7-(difluoromethyl)-2-fluoro-1-benzothiophene-5-thiol is sourced from PubChem (CID 131191618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).