6-[(E)-2-ethoxyethenyl]-1-benzothiophene

C12H12OS — CID 172847039

IUPAC6-[(E)-2-ethoxyethenyl]-1-benzothiophene
SMILESCCO/C=C/c1ccc2ccsc2c1
InChIInChI=1S/C12H12OS/c1-2-13-7-5-10-3-4-11-6-8-14-12(11)9-10/h3-9H,2H2,1H3/b7-5+
InChIKeyXOGHWJULSKPEQJ-FNORWQNLSA-N
MW204.29 g/mol
LogP3.91
Rot. Bonds3

About 6-[(E)-2-ethoxyethenyl]-1-benzothiophene

6-[(E)-2-ethoxyethenyl]-1-benzothiophene (PubChem CID 172847039) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 6-[(E)-2-ethoxyethenyl]-1-benzothiophene.

Molecular Properties

Compound Name6-[(E)-2-ethoxyethenyl]-1-benzothiophene
PubChem CID172847039
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name6-[(E)-2-ethoxyethenyl]-1-benzothiophene
SMILESCCO/C=C/c1ccc2ccsc2c1
InChIInChI=1S/C12H12OS/c1-2-13-7-5-10-3-4-11-6-8-14-12(11)9-10/h3-9H,2H2,1H3/b7-5+
InChIKeyXOGHWJULSKPEQJ-FNORWQNLSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

6-propa-1,2-dienyl-1-benzothiophene
CID 123553424
4-(2-ethoxyethenyl)benzonitrile
CID 131843899
1-(2-ethoxyethenyl)-3-[(2-methylpropan-2-yl)oxy]benzene
CID 150613508
3-(1-benzothiophen-6-yl)pentan-3-ol
CID 58731340
6-fluoro-1-benzothiophene
CID 19088018
6-bromo-1-benzothiophene
CID 12744400
5-(2-ethoxyethenyl)pyrimidine
CID 66977990
N,N-bis(4-methylphenyl)-1-benzothiophen-6-amine
CID 169225195
3-[(E)-2-ethoxyethenyl]-N-methylthiophene-2-carboxamide
CID 178070903
6-benzylthieno[3,2-c]pyridine;ethyl formate
CID 155233699
5-(3,3,3-trifluoroprop-1-enyl)-1-benzothiophene
CID 139578347
5-(ethoxymethyl)-1-benzothiophene
CID 102099380

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-ethoxyethenyl]-1-benzothiophene?
The IUPAC name of 6-[(E)-2-ethoxyethenyl]-1-benzothiophene (CID 172847039) is 6-[(E)-2-ethoxyethenyl]-1-benzothiophene.
What is the SMILES notation for 6-[(E)-2-ethoxyethenyl]-1-benzothiophene?
The canonical SMILES for 6-[(E)-2-ethoxyethenyl]-1-benzothiophene is CCO/C=C/c1ccc2ccsc2c1.
What is the InChIKey of 6-[(E)-2-ethoxyethenyl]-1-benzothiophene?
The InChIKey is XOGHWJULSKPEQJ-FNORWQNLSA-N. The full InChI is InChI=1S/C12H12OS/c1-2-13-7-5-10-3-4-11-6-8-14-12(11)9-10/h3-9H,2H2,1H3/b7-5+.
What are the key properties of 6-[(E)-2-ethoxyethenyl]-1-benzothiophene?
6-[(E)-2-ethoxyethenyl]-1-benzothiophene has a molecular weight of 204.29 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-ethoxyethenyl]-1-benzothiophene is sourced from PubChem (CID 172847039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).