6-(difluoromethyl)-2-fluoro-1-benzothiophene-3-thiol

C9H5F3S2 — CID 130803340

IUPAC6-(difluoromethyl)-2-fluoro-1-benzothiophene-3-thiol
SMILESFc1sc2cc(C(F)F)ccc2c1S
InChIInChI=1S/C9H5F3S2/c10-8(11)4-1-2-5-6(3-4)14-9(12)7(5)13/h1-3,8,13H
InChIKeyNGJWSKUEMOPQBA-UHFFFAOYSA-N
MW234.27 g/mol
LogP4.27
Rot. Bonds1

About 6-(difluoromethyl)-2-fluoro-1-benzothiophene-3-thiol

6-(difluoromethyl)-2-fluoro-1-benzothiophene-3-thiol (PubChem CID 130803340) has the molecular formula C9H5F3S2 and a molecular weight of 234.27 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-fluoro-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name6-(difluoromethyl)-2-fluoro-1-benzothiophene-3-thiol
PubChem CID130803340
Molecular FormulaC9H5F3S2
Molecular Weight234.27 g/mol
Exact Mass233.98
IUPAC Name6-(difluoromethyl)-2-fluoro-1-benzothiophene-3-thiol
SMILESFc1sc2cc(C(F)F)ccc2c1S
InChIInChI=1S/C9H5F3S2/c10-8(11)4-1-2-5-6(3-4)14-9(12)7(5)13/h1-3,8,13H
InChIKeyNGJWSKUEMOPQBA-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)-3-fluoro-1-benzothiophene-2-thiol
CID 130803342
6-amino-2-fluoro-1-benzothiophene-3-thiol
CID 130816565
6-(difluoromethyl)-3-iodo-1-benzothiophene-2-thiol
CID 130971957
2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine
CID 131091577
4-(difluoromethyl)benzenethiol
CID 19436147
4-(difluoromethyl)-2-hydrazinylbenzenethiol
CID 118812444
6-methylsulfanyl-3-sulfanyl-1-benzothiophen-2-ol
CID 130941211
6-methyl-3-sulfanyl-1-benzothiophen-2-ol
CID 130961928
2,3-difluoro-6-methyl-1-benzothiophene
CID 129075425
2,4-difluoro-1-benzothiophene-3-thiol
CID 130971711
3-chloro-2-(difluoromethyl)-6-fluoro-1-benzothiophene
CID 130805604
5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol
CID 130792314

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-fluoro-1-benzothiophene-3-thiol?
The IUPAC name of 6-(difluoromethyl)-2-fluoro-1-benzothiophene-3-thiol (CID 130803340) is 6-(difluoromethyl)-2-fluoro-1-benzothiophene-3-thiol.
What is the SMILES notation for 6-(difluoromethyl)-2-fluoro-1-benzothiophene-3-thiol?
The canonical SMILES for 6-(difluoromethyl)-2-fluoro-1-benzothiophene-3-thiol is Fc1sc2cc(C(F)F)ccc2c1S.
What is the InChIKey of 6-(difluoromethyl)-2-fluoro-1-benzothiophene-3-thiol?
The InChIKey is NGJWSKUEMOPQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3S2/c10-8(11)4-1-2-5-6(3-4)14-9(12)7(5)13/h1-3,8,13H.
What are the key properties of 6-(difluoromethyl)-2-fluoro-1-benzothiophene-3-thiol?
6-(difluoromethyl)-2-fluoro-1-benzothiophene-3-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)-2-fluoro-1-benzothiophene-3-thiol is sourced from PubChem (CID 130803340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).