2-(3-phenylpropoxymethyl)-2,3-dihydro-1-benzothiophene

C18H20OS — CID 79403171

IUPAC2-(3-phenylpropoxymethyl)-2,3-dihydro-1-benzothiophene
SMILESc1ccc(CCCOCC2Cc3ccccc3S2)cc1
InChIInChI=1S/C18H20OS/c1-2-7-15(8-3-1)9-6-12-19-14-17-13-16-10-4-5-11-18(16)20-17/h1-5,7-8,10-11,17H,6,9,12-14H2
InChIKeyZAZDYYLLTOSPIQ-UHFFFAOYSA-N
MW284.42 g/mol
LogP4.35
Rot. Bonds6

About 2-(3-phenylpropoxymethyl)-2,3-dihydro-1-benzothiophene

2-(3-phenylpropoxymethyl)-2,3-dihydro-1-benzothiophene (PubChem CID 79403171) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is 2-(3-phenylpropoxymethyl)-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-(3-phenylpropoxymethyl)-2,3-dihydro-1-benzothiophene
PubChem CID79403171
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name2-(3-phenylpropoxymethyl)-2,3-dihydro-1-benzothiophene
SMILESc1ccc(CCCOCC2Cc3ccccc3S2)cc1
InChIInChI=1S/C18H20OS/c1-2-7-15(8-3-1)9-6-12-19-14-17-13-16-10-4-5-11-18(16)20-17/h1-5,7-8,10-11,17H,6,9,12-14H2
InChIKeyZAZDYYLLTOSPIQ-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropoxymethyl)-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-(3-phenylpropoxymethyl)-2,3-dihydro-1-benzothiophene (CID 79403171) is 2-(3-phenylpropoxymethyl)-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-(3-phenylpropoxymethyl)-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-(3-phenylpropoxymethyl)-2,3-dihydro-1-benzothiophene is c1ccc(CCCOCC2Cc3ccccc3S2)cc1.
What is the InChIKey of 2-(3-phenylpropoxymethyl)-2,3-dihydro-1-benzothiophene?
The InChIKey is ZAZDYYLLTOSPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS/c1-2-7-15(8-3-1)9-6-12-19-14-17-13-16-10-4-5-11-18(16)20-17/h1-5,7-8,10-11,17H,6,9,12-14H2.
What are the key properties of 2-(3-phenylpropoxymethyl)-2,3-dihydro-1-benzothiophene?
2-(3-phenylpropoxymethyl)-2,3-dihydro-1-benzothiophene has a molecular weight of 284.42 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropoxymethyl)-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79403171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).