tris(1-phenylethanethiolate);yttrium(3+)

C24H27S3Y — CID 173343730

IUPACtris(1-phenylethanethiolate);yttrium(3+)
SMILESCC([S-])c1ccccc1.CC([S-])c1ccccc1.CC([S-])c1ccccc1.[Y+3]
InChIInChI=1S/3C8H10S.Y/c3*1-7(9)8-5-3-2-4-6-8;/h3*2-7,9H,1H3;/q;;;+3/p-3
InChIKeyOLDHENAANSMKJN-UHFFFAOYSA-K
MW500.59 g/mol
LogP6.88
Rot. Bonds3

About tris(1-phenylethanethiolate);yttrium(3+)

tris(1-phenylethanethiolate);yttrium(3+) (PubChem CID 173343730) has the molecular formula C24H27S3Y and a molecular weight of 500.59 g/mol. Its IUPAC name is tris(1-phenylethanethiolate);yttrium(3+).

Molecular Properties

Compound Nametris(1-phenylethanethiolate);yttrium(3+)
PubChem CID173343730
Molecular FormulaC24H27S3Y
Molecular Weight500.59 g/mol
Exact Mass500.03
IUPAC Nametris(1-phenylethanethiolate);yttrium(3+)
SMILESCC([S-])c1ccccc1.CC([S-])c1ccccc1.CC([S-])c1ccccc1.[Y+3]
InChIInChI=1S/3C8H10S.Y/c3*1-7(9)8-5-3-2-4-6-8;/h3*2-7,9H,1H3;/q;;;+3/p-3
InChIKeyOLDHENAANSMKJN-UHFFFAOYSA-K
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-phenylethylbenzene
CID 142851428
1-phenylethylbenzene
CID 11918
benzene;cumene
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cumene
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propan-2-ylcyclodecapentaene
CID 123508933
cumene;zinc
CID 159490121
cumene;hydrogen peroxide
CID 21225480
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
cumene;2-methylpropane
CID 90828344
1-phenylethylbenzene;stibane
CID 174965918
cumene;ethane
CID 54306132
ethane;1-phenylethylbenzene
CID 164998811

Frequently Asked Questions

What is the IUPAC name of tris(1-phenylethanethiolate);yttrium(3+)?
The IUPAC name of tris(1-phenylethanethiolate);yttrium(3+) (CID 173343730) is tris(1-phenylethanethiolate);yttrium(3+).
What is the SMILES notation for tris(1-phenylethanethiolate);yttrium(3+)?
The canonical SMILES for tris(1-phenylethanethiolate);yttrium(3+) is CC([S-])c1ccccc1.CC([S-])c1ccccc1.CC([S-])c1ccccc1.[Y+3].
What is the InChIKey of tris(1-phenylethanethiolate);yttrium(3+)?
The InChIKey is OLDHENAANSMKJN-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H10S.Y/c3*1-7(9)8-5-3-2-4-6-8;/h3*2-7,9H,1H3;/q;;;+3/p-3.
What are the key properties of tris(1-phenylethanethiolate);yttrium(3+)?
tris(1-phenylethanethiolate);yttrium(3+) has a molecular weight of 500.59 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-phenylethanethiolate);yttrium(3+) is sourced from PubChem (CID 173343730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).