4-ethyl-2-fluoro-1-benzothiophene-7-thiol

C10H9FS2 — CID 131195859

IUPAC4-ethyl-2-fluoro-1-benzothiophene-7-thiol
SMILESCCc1ccc(S)c2sc(F)cc12
InChIInChI=1S/C10H9FS2/c1-2-6-3-4-8(12)10-7(6)5-9(11)13-10/h3-5,12H,2H2,1H3
InChIKeyMJLWJVUBWKBIFK-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.89
Rot. Bonds1

About 4-ethyl-2-fluoro-1-benzothiophene-7-thiol

4-ethyl-2-fluoro-1-benzothiophene-7-thiol (PubChem CID 131195859) has the molecular formula C10H9FS2 and a molecular weight of 212.31 g/mol. Its IUPAC name is 4-ethyl-2-fluoro-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name4-ethyl-2-fluoro-1-benzothiophene-7-thiol
PubChem CID131195859
Molecular FormulaC10H9FS2
Molecular Weight212.31 g/mol
Exact Mass212.01
IUPAC Name4-ethyl-2-fluoro-1-benzothiophene-7-thiol
SMILESCCc1ccc(S)c2sc(F)cc12
InChIInChI=1S/C10H9FS2/c1-2-6-3-4-8(12)10-7(6)5-9(11)13-10/h3-5,12H,2H2,1H3
InChIKeyMJLWJVUBWKBIFK-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-fluoro-1-benzothiophene-7-thiol?
The IUPAC name of 4-ethyl-2-fluoro-1-benzothiophene-7-thiol (CID 131195859) is 4-ethyl-2-fluoro-1-benzothiophene-7-thiol.
What is the SMILES notation for 4-ethyl-2-fluoro-1-benzothiophene-7-thiol?
The canonical SMILES for 4-ethyl-2-fluoro-1-benzothiophene-7-thiol is CCc1ccc(S)c2sc(F)cc12.
What is the InChIKey of 4-ethyl-2-fluoro-1-benzothiophene-7-thiol?
The InChIKey is MJLWJVUBWKBIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FS2/c1-2-6-3-4-8(12)10-7(6)5-9(11)13-10/h3-5,12H,2H2,1H3.
What are the key properties of 4-ethyl-2-fluoro-1-benzothiophene-7-thiol?
4-ethyl-2-fluoro-1-benzothiophene-7-thiol has a molecular weight of 212.31 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-fluoro-1-benzothiophene-7-thiol is sourced from PubChem (CID 131195859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).