4-ethoxy-3-fluoro-1-benzothiophene-2-thiol

C10H9FOS2 — CID 130792742

IUPAC4-ethoxy-3-fluoro-1-benzothiophene-2-thiol
SMILESCCOc1cccc2sc(S)c(F)c12
InChIInChI=1S/C10H9FOS2/c1-2-12-6-4-3-5-7-8(6)9(11)10(13)14-7/h3-5,13H,2H2,1H3
InChIKeyVZZGNRDIJSXDOV-UHFFFAOYSA-N
MW228.31 g/mol
LogP3.73
Rot. Bonds2

About 4-ethoxy-3-fluoro-1-benzothiophene-2-thiol

4-ethoxy-3-fluoro-1-benzothiophene-2-thiol (PubChem CID 130792742) has the molecular formula C10H9FOS2 and a molecular weight of 228.31 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-1-benzothiophene-2-thiol
PubChem CID130792742
Molecular FormulaC10H9FOS2
Molecular Weight228.31 g/mol
Exact Mass228.01
IUPAC Name4-ethoxy-3-fluoro-1-benzothiophene-2-thiol
SMILESCCOc1cccc2sc(S)c(F)c12
InChIInChI=1S/C10H9FOS2/c1-2-12-6-4-3-5-7-8(6)9(11)10(13)14-7/h3-5,13H,2H2,1H3
InChIKeyVZZGNRDIJSXDOV-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

2-amino-4-ethoxy-1-benzothiophene-3-thiol
CID 130816645
3-bromo-4-ethoxy-1-benzothiophen-2-amine
CID 131098465
1-ethoxy-2-fluoro-3-methylbenzene
CID 59732440
3-chloro-4-methoxy-1-benzothiophene-2-thiol
CID 130969943
3-ethoxy-4-fluoro-5-methyl-1-benzothiophene
CID 130951877
4-ethyl-3-methoxy-1-benzothiophene-2-thiol
CID 131124437
1-ethoxy-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 139967229
ethane;1-ethoxy-3-fluoro-2-methylbenzene
CID 143520005
2-bromo-6-ethoxybenzenethiol
CID 91874370
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 7508013
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride
CID 16798965
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide;hydrochloride
CID 18581467

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-1-benzothiophene-2-thiol?
The IUPAC name of 4-ethoxy-3-fluoro-1-benzothiophene-2-thiol (CID 130792742) is 4-ethoxy-3-fluoro-1-benzothiophene-2-thiol.
What is the SMILES notation for 4-ethoxy-3-fluoro-1-benzothiophene-2-thiol?
The canonical SMILES for 4-ethoxy-3-fluoro-1-benzothiophene-2-thiol is CCOc1cccc2sc(S)c(F)c12.
What is the InChIKey of 4-ethoxy-3-fluoro-1-benzothiophene-2-thiol?
The InChIKey is VZZGNRDIJSXDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FOS2/c1-2-12-6-4-3-5-7-8(6)9(11)10(13)14-7/h3-5,13H,2H2,1H3.
What are the key properties of 4-ethoxy-3-fluoro-1-benzothiophene-2-thiol?
4-ethoxy-3-fluoro-1-benzothiophene-2-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 4-ethoxy-3-fluoro-1-benzothiophene-2-thiol is sourced from PubChem (CID 130792742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).