4-ethyl-3-methoxy-1-benzothiophene-2-thiol

C11H12OS2 — CID 131124437

IUPAC4-ethyl-3-methoxy-1-benzothiophene-2-thiol
SMILESCCc1cccc2sc(S)c(OC)c12
InChIInChI=1S/C11H12OS2/c1-3-7-5-4-6-8-9(7)10(12-2)11(13)14-8/h4-6,13H,3H2,1-2H3
InChIKeyVFLFUFIBRWYGPR-UHFFFAOYSA-N
MW224.35 g/mol
LogP3.76
Rot. Bonds2

About 4-ethyl-3-methoxy-1-benzothiophene-2-thiol

4-ethyl-3-methoxy-1-benzothiophene-2-thiol (PubChem CID 131124437) has the molecular formula C11H12OS2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 4-ethyl-3-methoxy-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name4-ethyl-3-methoxy-1-benzothiophene-2-thiol
PubChem CID131124437
Molecular FormulaC11H12OS2
Molecular Weight224.35 g/mol
Exact Mass224.03
IUPAC Name4-ethyl-3-methoxy-1-benzothiophene-2-thiol
SMILESCCc1cccc2sc(S)c(OC)c12
InChIInChI=1S/C11H12OS2/c1-3-7-5-4-6-8-9(7)10(12-2)11(13)14-8/h4-6,13H,3H2,1-2H3
InChIKeyVFLFUFIBRWYGPR-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
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-methoxy-2,4-dipentyl-1-benzothiophene
CID 175290720
(2-chloro-4-ethyl-1-benzothiophen-3-yl)methanol
CID 131217352
2-(3-ethyl-2-methoxyphenyl)propan-2-amine
CID 117284071
3-chloro-4-methoxy-1-benzothiophene-2-thiol
CID 130969943
1-(bromomethyl)-3-ethyl-2-methoxybenzene
CID 126971204
ethane;4-ethyldibenzothiophene
CID 123227550
4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid
CID 91882104
3-bromo-7-ethyl-2-methoxy-1-benzothiophene
CID 130785943
4-ethoxy-3-fluoro-1-benzothiophene-2-thiol
CID 130792742
1,8-bis(2-trimethoxysilylethyl)thioxanthen-9-one
CID 19070355
1-(methoxymethyl)dibenzothiophene
CID 174808935
3-[(1Z)-buta-1,3-dienyl]-7-ethyl-1-benzothiophene-2-thiol;propane
CID 144583088

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methoxy-1-benzothiophene-2-thiol?
The IUPAC name of 4-ethyl-3-methoxy-1-benzothiophene-2-thiol (CID 131124437) is 4-ethyl-3-methoxy-1-benzothiophene-2-thiol.
What is the SMILES notation for 4-ethyl-3-methoxy-1-benzothiophene-2-thiol?
The canonical SMILES for 4-ethyl-3-methoxy-1-benzothiophene-2-thiol is CCc1cccc2sc(S)c(OC)c12.
What is the InChIKey of 4-ethyl-3-methoxy-1-benzothiophene-2-thiol?
The InChIKey is VFLFUFIBRWYGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS2/c1-3-7-5-4-6-8-9(7)10(12-2)11(13)14-8/h4-6,13H,3H2,1-2H3.
What are the key properties of 4-ethyl-3-methoxy-1-benzothiophene-2-thiol?
4-ethyl-3-methoxy-1-benzothiophene-2-thiol has a molecular weight of 224.35 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methoxy-1-benzothiophene-2-thiol is sourced from PubChem (CID 131124437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).