1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium

C19H23O2SY- — CID 167320303

IUPAC1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium
SMILESCC(=O)c1[c-]cc(C(c2ccc(C)c(CO)c2)C(C)(C)C)s1.[Y]
InChIInChI=1S/C19H23O2S.Y/c1-12-6-7-14(10-15(12)11-20)18(19(3,4)5)17-9-8-16(22-17)13(2)21;/h6-7,9-10,18,20H,11H2,1-5H3;/q-1;
InChIKeyJHJDLDPHGXYASP-UHFFFAOYSA-N
MW404.36 g/mol
LogP4.73
Rot. Bonds4

About 1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium

1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium (PubChem CID 167320303) has the molecular formula C19H23O2SY- and a molecular weight of 404.36 g/mol. Its IUPAC name is 1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium.

Molecular Properties

Compound Name1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium
PubChem CID167320303
Molecular FormulaC19H23O2SY-
Molecular Weight404.36 g/mol
Exact Mass404.05
IUPAC Name1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium
SMILESCC(=O)c1[c-]cc(C(c2ccc(C)c(CO)c2)C(C)(C)C)s1.[Y]
InChIInChI=1S/C19H23O2S.Y/c1-12-6-7-14(10-15(12)11-20)18(19(3,4)5)17-9-8-16(22-17)13(2)21;/h6-7,9-10,18,20H,11H2,1-5H3;/q-1;
InChIKeyJHJDLDPHGXYASP-UHFFFAOYSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium?
The IUPAC name of 1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium (CID 167320303) is 1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium.
What is the SMILES notation for 1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium?
The canonical SMILES for 1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium is CC(=O)c1[c-]cc(C(c2ccc(C)c(CO)c2)C(C)(C)C)s1.[Y].
What is the InChIKey of 1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium?
The InChIKey is JHJDLDPHGXYASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23O2S.Y/c1-12-6-7-14(10-15(12)11-20)18(19(3,4)5)17-9-8-16(22-17)13(2)21;/h6-7,9-10,18,20H,11H2,1-5H3;/q-1;.
What are the key properties of 1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium?
1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium has a molecular weight of 404.36 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium is sourced from PubChem (CID 167320303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).