1-(4-ethylbenzene-5-id-1-yl)-2-sulfanylethanol;yttrium

C10H12OSY-2 — CID 59197896

IUPAC1-(4-ethylbenzene-5-id-1-yl)-2-sulfanylethanol;yttrium
SMILES[CH2-]Cc1[c-]cc(C(O)CS)cc1.[Y]
InChIInChI=1S/C10H12OS.Y/c1-2-8-3-5-9(6-4-8)10(11)7-12;/h3,5-6,10-12H,1-2,7H2;/q-2;
InChIKeyJBLZDRKWWJLJGU-UHFFFAOYSA-N
MW269.18 g/mol
LogP1.82
Rot. Bonds3

About 1-(4-ethylbenzene-5-id-1-yl)-2-sulfanylethanol;yttrium

1-(4-ethylbenzene-5-id-1-yl)-2-sulfanylethanol;yttrium (PubChem CID 59197896) has the molecular formula C10H12OSY-2 and a molecular weight of 269.18 g/mol. Its IUPAC name is 1-(4-ethylbenzene-5-id-1-yl)-2-sulfanylethanol;yttrium.

Molecular Properties

Compound Name1-(4-ethylbenzene-5-id-1-yl)-2-sulfanylethanol;yttrium
PubChem CID59197896
Molecular FormulaC10H12OSY-2
Molecular Weight269.18 g/mol
Exact Mass268.97
IUPAC Name1-(4-ethylbenzene-5-id-1-yl)-2-sulfanylethanol;yttrium
SMILES[CH2-]Cc1[c-]cc(C(O)CS)cc1.[Y]
InChIInChI=1S/C10H12OS.Y/c1-2-8-3-5-9(6-4-8)10(11)7-12;/h3,5-6,10-12H,1-2,7H2;/q-2;
InChIKeyJBLZDRKWWJLJGU-UHFFFAOYSA-N
XLogP1.82
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylbenzene-5-id-1-yl)-2-sulfanylethanol;yttrium?
The IUPAC name of 1-(4-ethylbenzene-5-id-1-yl)-2-sulfanylethanol;yttrium (CID 59197896) is 1-(4-ethylbenzene-5-id-1-yl)-2-sulfanylethanol;yttrium.
What is the SMILES notation for 1-(4-ethylbenzene-5-id-1-yl)-2-sulfanylethanol;yttrium?
The canonical SMILES for 1-(4-ethylbenzene-5-id-1-yl)-2-sulfanylethanol;yttrium is [CH2-]Cc1[c-]cc(C(O)CS)cc1.[Y].
What is the InChIKey of 1-(4-ethylbenzene-5-id-1-yl)-2-sulfanylethanol;yttrium?
The InChIKey is JBLZDRKWWJLJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS.Y/c1-2-8-3-5-9(6-4-8)10(11)7-12;/h3,5-6,10-12H,1-2,7H2;/q-2;.
What are the key properties of 1-(4-ethylbenzene-5-id-1-yl)-2-sulfanylethanol;yttrium?
1-(4-ethylbenzene-5-id-1-yl)-2-sulfanylethanol;yttrium has a molecular weight of 269.18 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylbenzene-5-id-1-yl)-2-sulfanylethanol;yttrium is sourced from PubChem (CID 59197896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).