2-(1-propa-1,2-dienoxyethyl)-1-benzothiophene

C13H12OS — CID 118967521

IUPAC2-(1-propa-1,2-dienoxyethyl)-1-benzothiophene
SMILESC=C=COC(C)c1cc2ccccc2s1
InChIInChI=1S/C13H12OS/c1-3-8-14-10(2)13-9-11-6-4-5-7-12(11)15-13/h4-10H,1H2,2H3
InChIKeyPUTQXVNNYSPXLF-UHFFFAOYSA-N
MW216.30 g/mol
LogP4.28
Rot. Bonds3

About 2-(1-propa-1,2-dienoxyethyl)-1-benzothiophene

2-(1-propa-1,2-dienoxyethyl)-1-benzothiophene (PubChem CID 118967521) has the molecular formula C13H12OS and a molecular weight of 216.30 g/mol. Its IUPAC name is 2-(1-propa-1,2-dienoxyethyl)-1-benzothiophene.

Molecular Properties

Compound Name2-(1-propa-1,2-dienoxyethyl)-1-benzothiophene
PubChem CID118967521
Molecular FormulaC13H12OS
Molecular Weight216.30 g/mol
Exact Mass216.06
IUPAC Name2-(1-propa-1,2-dienoxyethyl)-1-benzothiophene
SMILESC=C=COC(C)c1cc2ccccc2s1
InChIInChI=1S/C13H12OS/c1-3-8-14-10(2)13-9-11-6-4-5-7-12(11)15-13/h4-10H,1H2,2H3
InChIKeyPUTQXVNNYSPXLF-UHFFFAOYSA-N
XLogP4.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 54.28
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

1-(1-benzothiophen-2-yl)ethanamine
CID 3904659
2-(3-methylbutan-2-yl)-1-benzothiophene
CID 147738757
2-(dimethoxymethyl)-1-benzothiophene
CID 119086272
2-(1-benzothiophen-2-yl)-4-methylpentan-3-amine
CID 114911206
3-(1-benzothiophen-2-yl)butan-2-ol
CID 67935656
1-(1-benzothiophen-2-yl)-N-methoxyethanamine
CID 114910021
N-[1-(1-benzothiophen-2-yl)ethyl]prop-2-en-1-amine
CID 104579324
N-[1-(1-benzothiophen-2-yl)ethyl]butan-2-amine
CID 115718240
N-[1-(1-benzothiophen-2-yl)ethyl]-N-prop-1-en-2-ylhydroxylamine
CID 123478866
N-[1-(1-benzothiophen-2-yl)ethyl]-1-cyclopropylethanamine
CID 113250231
2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene
CID 162107296
1-(1-benzothiophen-2-yl)-3-methylbutan-1-amine
CID 115782410

Frequently Asked Questions

What is the IUPAC name of 2-(1-propa-1,2-dienoxyethyl)-1-benzothiophene?
The IUPAC name of 2-(1-propa-1,2-dienoxyethyl)-1-benzothiophene (CID 118967521) is 2-(1-propa-1,2-dienoxyethyl)-1-benzothiophene.
What is the SMILES notation for 2-(1-propa-1,2-dienoxyethyl)-1-benzothiophene?
The canonical SMILES for 2-(1-propa-1,2-dienoxyethyl)-1-benzothiophene is C=C=COC(C)c1cc2ccccc2s1.
What is the InChIKey of 2-(1-propa-1,2-dienoxyethyl)-1-benzothiophene?
The InChIKey is PUTQXVNNYSPXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c1-3-8-14-10(2)13-9-11-6-4-5-7-12(11)15-13/h4-10H,1H2,2H3.
What are the key properties of 2-(1-propa-1,2-dienoxyethyl)-1-benzothiophene?
2-(1-propa-1,2-dienoxyethyl)-1-benzothiophene has a molecular weight of 216.30 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propa-1,2-dienoxyethyl)-1-benzothiophene is sourced from PubChem (CID 118967521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).