5-ethoxy-3-fluoro-1-benzothiophene-4-thiol

C10H9FOS2 — CID 130792743

IUPAC5-ethoxy-3-fluoro-1-benzothiophene-4-thiol
SMILESCCOc1ccc2scc(F)c2c1S
InChIInChI=1S/C10H9FOS2/c1-2-12-7-3-4-8-9(10(7)13)6(11)5-14-8/h3-5,13H,2H2,1H3
InChIKeyAXSLTCGKZQEDCR-UHFFFAOYSA-N
MW228.31 g/mol
LogP3.73
Rot. Bonds2

About 5-ethoxy-3-fluoro-1-benzothiophene-4-thiol

5-ethoxy-3-fluoro-1-benzothiophene-4-thiol (PubChem CID 130792743) has the molecular formula C10H9FOS2 and a molecular weight of 228.31 g/mol. Its IUPAC name is 5-ethoxy-3-fluoro-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name5-ethoxy-3-fluoro-1-benzothiophene-4-thiol
PubChem CID130792743
Molecular FormulaC10H9FOS2
Molecular Weight228.31 g/mol
Exact Mass228.01
IUPAC Name5-ethoxy-3-fluoro-1-benzothiophene-4-thiol
SMILESCCOc1ccc2scc(F)c2c1S
InChIInChI=1S/C10H9FOS2/c1-2-12-7-3-4-8-9(10(7)13)6(11)5-14-8/h3-5,13H,2H2,1H3
InChIKeyAXSLTCGKZQEDCR-UHFFFAOYSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-5-methyl-1-benzothiophene-4-thiol
CID 130970957
3-ethoxy-4-fluoro-5-methyl-1-benzothiophene
CID 130951877
4-ethoxy-3-fluoro-1-benzothiophen-6-ol
CID 130870634
2-amino-3,6-diethoxybenzenethiol
CID 65053438
6-ethoxy-3-fluoro-4-iodo-1-benzothiophene
CID 131123992
4-ethyl-3-fluoro-5-iodo-1-benzothiophene
CID 130816872
5-chloro-3-ethoxy-1-benzothiophene
CID 119095235
4-ethoxy-3-methyl-1-benzothiophene-7-thiol
CID 130840116
3-ethoxy-6-sulfanyl-1-benzothiophen-4-ol
CID 131146666
5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 131150715
4-ethoxy-3-fluoro-1-benzothiophene-2-thiol
CID 130792742
1,4-diethoxy-2,5-difluorobenzene
CID 58718970

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-fluoro-1-benzothiophene-4-thiol?
The IUPAC name of 5-ethoxy-3-fluoro-1-benzothiophene-4-thiol (CID 130792743) is 5-ethoxy-3-fluoro-1-benzothiophene-4-thiol.
What is the SMILES notation for 5-ethoxy-3-fluoro-1-benzothiophene-4-thiol?
The canonical SMILES for 5-ethoxy-3-fluoro-1-benzothiophene-4-thiol is CCOc1ccc2scc(F)c2c1S.
What is the InChIKey of 5-ethoxy-3-fluoro-1-benzothiophene-4-thiol?
The InChIKey is AXSLTCGKZQEDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FOS2/c1-2-12-7-3-4-8-9(10(7)13)6(11)5-14-8/h3-5,13H,2H2,1H3.
What are the key properties of 5-ethoxy-3-fluoro-1-benzothiophene-4-thiol?
5-ethoxy-3-fluoro-1-benzothiophene-4-thiol has a molecular weight of 228.31 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-fluoro-1-benzothiophene-4-thiol is sourced from PubChem (CID 130792743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).