4-ethoxy-3-methyl-1-benzothiophene-7-thiol

C11H12OS2 — CID 130840116

IUPAC4-ethoxy-3-methyl-1-benzothiophene-7-thiol
SMILESCCOc1ccc(S)c2scc(C)c12
InChIInChI=1S/C11H12OS2/c1-3-12-8-4-5-9(13)11-10(8)7(2)6-14-11/h4-6,13H,3H2,1-2H3
InChIKeyAFKGFGUCDYLWOZ-UHFFFAOYSA-N
MW224.35 g/mol
LogP3.90
Rot. Bonds2

About 4-ethoxy-3-methyl-1-benzothiophene-7-thiol

4-ethoxy-3-methyl-1-benzothiophene-7-thiol (PubChem CID 130840116) has the molecular formula C11H12OS2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 4-ethoxy-3-methyl-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name4-ethoxy-3-methyl-1-benzothiophene-7-thiol
PubChem CID130840116
Molecular FormulaC11H12OS2
Molecular Weight224.35 g/mol
Exact Mass224.03
IUPAC Name4-ethoxy-3-methyl-1-benzothiophene-7-thiol
SMILESCCOc1ccc(S)c2scc(C)c12
InChIInChI=1S/C11H12OS2/c1-3-12-8-4-5-9(13)11-10(8)7(2)6-14-11/h4-6,13H,3H2,1-2H3
InChIKeyAFKGFGUCDYLWOZ-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 53.90
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

6-ethoxy-3-methyl-1-benzothiophen-7-ol
CID 130826703
3-ethoxy-5-methyl-1-benzothiophene-4-thiol
CID 130970957
5-ethoxy-3-fluoro-1-benzothiophene-4-thiol
CID 130792743
3-ethoxy-4-fluoro-5-methyl-1-benzothiophene
CID 130951877
6-ethoxy-2,3-dimethylphenol
CID 119015224
2-bromo-3-ethoxy-4-methylthiophene
CID 141403641
6-methoxy-3-methyl-1-benzothiophene-7-thiol
CID 130971315
5-chloro-2-ethoxybenzenethiol
CID 91656523
4-ethoxy-3-fluoro-1-benzothiophene-2-thiol
CID 130792742
4-chloro-3-ethoxy-1-benzothiophen-7-ol
CID 131060322
2-amino-4-ethoxy-1-benzothiophene-3-thiol
CID 130816645
4-chloro-7-ethoxy-1-benzothiophene-5-thiol
CID 131096748

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-methyl-1-benzothiophene-7-thiol?
The IUPAC name of 4-ethoxy-3-methyl-1-benzothiophene-7-thiol (CID 130840116) is 4-ethoxy-3-methyl-1-benzothiophene-7-thiol.
What is the SMILES notation for 4-ethoxy-3-methyl-1-benzothiophene-7-thiol?
The canonical SMILES for 4-ethoxy-3-methyl-1-benzothiophene-7-thiol is CCOc1ccc(S)c2scc(C)c12.
What is the InChIKey of 4-ethoxy-3-methyl-1-benzothiophene-7-thiol?
The InChIKey is AFKGFGUCDYLWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS2/c1-3-12-8-4-5-9(13)11-10(8)7(2)6-14-11/h4-6,13H,3H2,1-2H3.
What are the key properties of 4-ethoxy-3-methyl-1-benzothiophene-7-thiol?
4-ethoxy-3-methyl-1-benzothiophene-7-thiol has a molecular weight of 224.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-methyl-1-benzothiophene-7-thiol is sourced from PubChem (CID 130840116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).