acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene

C32H38O4S2 — CID 144792289

About acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene

acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene (PubChem CID 144792289) has the molecular formula C32H38O4S2 and a molecular weight of 550.79 g/mol. Its IUPAC name is acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene.

Molecular Properties

• Compound Name: acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene
• PubChem CID: 144792289
• Molecular Formula: C32H38O4S2
• Molecular Weight: 550.79 g/mol
• Exact Mass: 550.22
• IUPAC Name: acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene
• SMILES: CC(=O)O.CCSCCCOc1cc(C)c(-c2cccc3c2CCC3Oc2ccc3c(c2)SCC3)c(C)c1
• InChI: InChI=1S/C30H34O2S2.C2H4O2/c1-4-33-15-6-14-31-24-17-20(2)30(21(3)18-24)27-8-5-7-26-25(27)11-12-28(26)32-23-10-9-22-13-16-34-29(22)19-23;1-2(3)4/h5,7-10,17-19,28H,4,6,11-16H2,1-3H3;1H3,(H,3,4)
• InChIKey: UAOCNZWMEGYFHV-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.79
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene?

The IUPAC name of acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene (CID 144792289) is acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene.

What is the SMILES notation for acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene?

The canonical SMILES for acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene is CC(=O)O.CCSCCCOc1cc(C)c(-c2cccc3c2CCC3Oc2ccc3c(c2)SCC3)c(C)c1.

What is the InChIKey of acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene?

The InChIKey is UAOCNZWMEGYFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O2S2.C2H4O2/c1-4-33-15-6-14-31-24-17-20(2)30(21(3)18-24)27-8-5-7-26-25(27)11-12-28(26)32-23-10-9-22-13-16-34-29(22)19-23;1-2(3)4/h5,7-10,17-19,28H,4,6,11-16H2,1-3H3;1H3,(H,3,4).

What are the key properties of acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene?

acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene has a molecular weight of 550.79 g/mol, XLogP of 8.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 144792289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).