6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol

C17H18O2S — CID 14484917

IUPAC6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol
SMILESOc1cc2c(cc1SCCCc1ccccc1)OCC2
InChIInChI=1S/C17H18O2S/c18-15-11-14-8-9-19-16(14)12-17(15)20-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,11-12,18H,4,7-10H2
InChIKeySOTWTNVGNUNUJK-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.05
Rot. Bonds5

About 6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol

6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol (PubChem CID 14484917) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol.

Molecular Properties

Compound Name6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol
PubChem CID14484917
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol
SMILESOc1cc2c(cc1SCCCc1ccccc1)OCC2
InChIInChI=1S/C17H18O2S/c18-15-11-14-8-9-19-16(14)12-17(15)20-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,11-12,18H,4,7-10H2
InChIKeySOTWTNVGNUNUJK-UHFFFAOYSA-N
XLogP4.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol?
The IUPAC name of 6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol (CID 14484917) is 6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol.
What is the SMILES notation for 6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol?
The canonical SMILES for 6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol is Oc1cc2c(cc1SCCCc1ccccc1)OCC2.
What is the InChIKey of 6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol?
The InChIKey is SOTWTNVGNUNUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c18-15-11-14-8-9-19-16(14)12-17(15)20-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,11-12,18H,4,7-10H2.
What are the key properties of 6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol?
6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol has a molecular weight of 286.40 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenylpropylsulfanyl)-2,3-dihydro-1-benzofuran-5-ol is sourced from PubChem (CID 14484917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).