2-(prop-2-enoxymethyl)-1-benzothiophene

C12H12OS — CID 14323465

IUPAC2-(prop-2-enoxymethyl)-1-benzothiophene
SMILESC=CCOCc1cc2ccccc2s1
InChIInChI=1S/C12H12OS/c1-2-7-13-9-11-8-10-5-3-4-6-12(10)14-11/h2-6,8H,1,7,9H2
InChIKeyPYLYAWJOEFDKDB-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.60
Rot. Bonds4

About 2-(prop-2-enoxymethyl)-1-benzothiophene

2-(prop-2-enoxymethyl)-1-benzothiophene (PubChem CID 14323465) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-(prop-2-enoxymethyl)-1-benzothiophene.

Molecular Properties

Compound Name2-(prop-2-enoxymethyl)-1-benzothiophene
PubChem CID14323465
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name2-(prop-2-enoxymethyl)-1-benzothiophene
SMILESC=CCOCc1cc2ccccc2s1
InChIInChI=1S/C12H12OS/c1-2-7-13-9-11-8-10-5-3-4-6-12(10)14-11/h2-6,8H,1,7,9H2
InChIKeyPYLYAWJOEFDKDB-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoxymethyl)-1-benzothiophene?
The IUPAC name of 2-(prop-2-enoxymethyl)-1-benzothiophene (CID 14323465) is 2-(prop-2-enoxymethyl)-1-benzothiophene.
What is the SMILES notation for 2-(prop-2-enoxymethyl)-1-benzothiophene?
The canonical SMILES for 2-(prop-2-enoxymethyl)-1-benzothiophene is C=CCOCc1cc2ccccc2s1.
What is the InChIKey of 2-(prop-2-enoxymethyl)-1-benzothiophene?
The InChIKey is PYLYAWJOEFDKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-2-7-13-9-11-8-10-5-3-4-6-12(10)14-11/h2-6,8H,1,7,9H2.
What are the key properties of 2-(prop-2-enoxymethyl)-1-benzothiophene?
2-(prop-2-enoxymethyl)-1-benzothiophene has a molecular weight of 204.29 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoxymethyl)-1-benzothiophene is sourced from PubChem (CID 14323465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).