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

C9H5F3S2 — CID 130803342

IUPAC6-(difluoromethyl)-3-fluoro-1-benzothiophene-2-thiol
SMILESFc1c(S)sc2cc(C(F)F)ccc12
InChIInChI=1S/C9H5F3S2/c10-7-5-2-1-4(8(11)12)3-6(5)14-9(7)13/h1-3,8,13H
InChIKeyDXAGSOXWUKTGAX-UHFFFAOYSA-N
MW234.27 g/mol
LogP4.27
Rot. Bonds1

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

6-(difluoromethyl)-3-fluoro-1-benzothiophene-2-thiol (PubChem CID 130803342) has the molecular formula C9H5F3S2 and a molecular weight of 234.27 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-fluoro-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name6-(difluoromethyl)-3-fluoro-1-benzothiophene-2-thiol
PubChem CID130803342
Molecular FormulaC9H5F3S2
Molecular Weight234.27 g/mol
Exact Mass233.98
IUPAC Name6-(difluoromethyl)-3-fluoro-1-benzothiophene-2-thiol
SMILESFc1c(S)sc2cc(C(F)F)ccc12
InChIInChI=1S/C9H5F3S2/c10-7-5-2-1-4(8(11)12)3-6(5)14-9(7)13/h1-3,8,13H
InChIKeyDXAGSOXWUKTGAX-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-iodo-1-benzothiophene-2-thiol
CID 130971957
6-(difluoromethyl)-2-fluoro-1-benzothiophene-3-thiol
CID 130803340
4-(difluoromethyl)benzenethiol
CID 19436147
4-(difluoromethyl)-2-hydrazinylbenzenethiol
CID 118812444
3-amino-2-sulfanyl-1-benzothiophen-6-ol
CID 131076485
1-[4-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
CID 134628121
1-[5-(difluoromethyl)-2-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
CID 134630004
2,3-difluoro-6-methyl-1-benzothiophene
CID 129075425
3-chloro-2-(difluoromethyl)-6-fluoro-1-benzothiophene
CID 130805604
6-[4-(difluoromethyl)phenyl]-1,2,3-trifluoronaphthalene
CID 151175004
3-fluoro-2-iodo-1-benzothiophene-6-carbaldehyde
CID 131060053
2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine
CID 131091577

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-fluoro-1-benzothiophene-2-thiol?
The IUPAC name of 6-(difluoromethyl)-3-fluoro-1-benzothiophene-2-thiol (CID 130803342) is 6-(difluoromethyl)-3-fluoro-1-benzothiophene-2-thiol.
What is the SMILES notation for 6-(difluoromethyl)-3-fluoro-1-benzothiophene-2-thiol?
The canonical SMILES for 6-(difluoromethyl)-3-fluoro-1-benzothiophene-2-thiol is Fc1c(S)sc2cc(C(F)F)ccc12.
What is the InChIKey of 6-(difluoromethyl)-3-fluoro-1-benzothiophene-2-thiol?
The InChIKey is DXAGSOXWUKTGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3S2/c10-7-5-2-1-4(8(11)12)3-6(5)14-9(7)13/h1-3,8,13H.
What are the key properties of 6-(difluoromethyl)-3-fluoro-1-benzothiophene-2-thiol?
6-(difluoromethyl)-3-fluoro-1-benzothiophene-2-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-2-thiol is sourced from PubChem (CID 130803342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).