2,4-difluoro-1-benzothiophene-3-thiol

C8H4F2S2 — CID 130971711

IUPAC2,4-difluoro-1-benzothiophene-3-thiol
SMILESFc1sc2cccc(F)c2c1S
InChIInChI=1S/C8H4F2S2/c9-4-2-1-3-5-6(4)7(11)8(10)12-5/h1-3,11H
InChIKeyQKSXQLCGRLYMHK-UHFFFAOYSA-N
MW202.25 g/mol
LogP3.47
Rot. Bonds

About 2,4-difluoro-1-benzothiophene-3-thiol

2,4-difluoro-1-benzothiophene-3-thiol (PubChem CID 130971711) has the molecular formula C8H4F2S2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2,4-difluoro-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name2,4-difluoro-1-benzothiophene-3-thiol
PubChem CID130971711
Molecular FormulaC8H4F2S2
Molecular Weight202.25 g/mol
Exact Mass201.97
IUPAC Name2,4-difluoro-1-benzothiophene-3-thiol
SMILESFc1sc2cccc(F)c2c1S
InChIInChI=1S/C8H4F2S2/c9-4-2-1-3-5-6(4)7(11)8(10)12-5/h1-3,11H
InChIKeyQKSXQLCGRLYMHK-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 53.47
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

3,4-difluoro-1-benzothiophen-2-ol
CID 131053776
4-fluoro-3-iodo-1-benzothiophen-2-amine
CID 130788725
3,4-dichloro-2-fluoro-1-benzothiophene
CID 130870260
4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol
CID 130971294
(4-fluoro-2-methyl-1-benzothiophen-3-yl)methanol
CID 130855351
4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 7129158
2-fluoro-3,4-dimethoxy-1-benzothiophene
CID 130786112
ethane;4-fluoro-3-methyl-1-benzothiophene
CID 176569094
3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile
CID 130970976
2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol
CID 131057231
3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol
CID 130970873
4-(difluoromethyl)-2-fluoro-1-benzothiophen-3-ol
CID 131146472

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-1-benzothiophene-3-thiol?
The IUPAC name of 2,4-difluoro-1-benzothiophene-3-thiol (CID 130971711) is 2,4-difluoro-1-benzothiophene-3-thiol.
What is the SMILES notation for 2,4-difluoro-1-benzothiophene-3-thiol?
The canonical SMILES for 2,4-difluoro-1-benzothiophene-3-thiol is Fc1sc2cccc(F)c2c1S.
What is the InChIKey of 2,4-difluoro-1-benzothiophene-3-thiol?
The InChIKey is QKSXQLCGRLYMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2S2/c9-4-2-1-3-5-6(4)7(11)8(10)12-5/h1-3,11H.
What are the key properties of 2,4-difluoro-1-benzothiophene-3-thiol?
2,4-difluoro-1-benzothiophene-3-thiol has a molecular weight of 202.25 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-benzothiophene-3-thiol is sourced from PubChem (CID 130971711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).