4,7-difluoro-1-benzothiophene-3-thiol

C8H4F2S2 — CID 130865976

IUPAC4,7-difluoro-1-benzothiophene-3-thiol
SMILESFc1ccc(F)c2c(S)csc12
InChIInChI=1S/C8H4F2S2/c9-4-1-2-5(10)8-7(4)6(11)3-12-8/h1-3,11H
InChIKeyWYPZNTKGHFZAJB-UHFFFAOYSA-N
MW202.25 g/mol
LogP3.47
Rot. Bonds

About 4,7-difluoro-1-benzothiophene-3-thiol

4,7-difluoro-1-benzothiophene-3-thiol (PubChem CID 130865976) has the molecular formula C8H4F2S2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4,7-difluoro-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name4,7-difluoro-1-benzothiophene-3-thiol
PubChem CID130865976
Molecular FormulaC8H4F2S2
Molecular Weight202.25 g/mol
Exact Mass201.97
IUPAC Name4,7-difluoro-1-benzothiophene-3-thiol
SMILESFc1ccc(F)c2c(S)csc12
InChIInChI=1S/C8H4F2S2/c9-4-1-2-5(10)8-7(4)6(11)3-12-8/h1-3,11H
InChIKeyWYPZNTKGHFZAJB-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

7-fluoro-3-sulfanyl-1-benzothiophene-4-carbaldehyde
CID 130827131
4-bromo-5-fluoro-1-benzothiophene-3-thiol
CID 130914607
6-fluoro-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130803922
6-fluoro-3-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130827090
6-fluoro-3-methoxy-1-benzothiophene-7-thiol
CID 130827059
3-bromo-4-fluoro-1-benzothiophen-7-ol
CID 131053544
3-fluoro-7-iodo-1-benzothiophene-6-thiol
CID 131123099
7-bromo-4-chloro-1-benzothiophene-3-thiol
CID 130971751
2,3,4-trifluorobenzenethiol;trihydrofluoride
CID 173024870
7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile
CID 170767764
(4-methylsulfanyl-3-sulfanyl-1-benzothiophen-7-yl)methanol
CID 130821395
7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol
CID 130913414

Frequently Asked Questions

What is the IUPAC name of 4,7-difluoro-1-benzothiophene-3-thiol?
The IUPAC name of 4,7-difluoro-1-benzothiophene-3-thiol (CID 130865976) is 4,7-difluoro-1-benzothiophene-3-thiol.
What is the SMILES notation for 4,7-difluoro-1-benzothiophene-3-thiol?
The canonical SMILES for 4,7-difluoro-1-benzothiophene-3-thiol is Fc1ccc(F)c2c(S)csc12.
What is the InChIKey of 4,7-difluoro-1-benzothiophene-3-thiol?
The InChIKey is WYPZNTKGHFZAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2S2/c9-4-1-2-5(10)8-7(4)6(11)3-12-8/h1-3,11H.
What are the key properties of 4,7-difluoro-1-benzothiophene-3-thiol?
4,7-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 4,7-difluoro-1-benzothiophene-3-thiol is sourced from PubChem (CID 130865976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).