S-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium

C17H16OSY-2 — CID 164670905

IUPACS-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium
SMILES[CH2-][C@@](C)(CC(=O)Sc1ccccc1)c1[c-]cccc1.[Y]
InChIInChI=1S/C17H16OS.Y/c1-17(2,14-9-5-3-6-10-14)13-16(18)19-15-11-7-4-8-12-15;/h3-9,11-12H,1,13H2,2H3;/q-2;/t17-;/m1./s1
InChIKeyQKOZRXLLAYBVKZ-UNTBIKODSA-N
MW357.29 g/mol
LogP4.29
Rot. Bonds4

About S-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium

S-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium (PubChem CID 164670905) has the molecular formula C17H16OSY-2 and a molecular weight of 357.29 g/mol. Its IUPAC name is S-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium.

Molecular Properties

Compound NameS-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium
PubChem CID164670905
Molecular FormulaC17H16OSY-2
Molecular Weight357.29 g/mol
Exact Mass357.00
IUPAC NameS-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium
SMILES[CH2-][C@@](C)(CC(=O)Sc1ccccc1)c1[c-]cccc1.[Y]
InChIInChI=1S/C17H16OS.Y/c1-17(2,14-9-5-3-6-10-14)13-16(18)19-15-11-7-4-8-12-15;/h3-9,11-12H,1,13H2,2H3;/q-2;/t17-;/m1./s1
InChIKeyQKOZRXLLAYBVKZ-UNTBIKODSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium 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 S-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium?
The IUPAC name of S-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium (CID 164670905) is S-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium.
What is the SMILES notation for S-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium?
The canonical SMILES for S-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium is [CH2-][C@@](C)(CC(=O)Sc1ccccc1)c1[c-]cccc1.[Y].
What is the InChIKey of S-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium?
The InChIKey is QKOZRXLLAYBVKZ-UNTBIKODSA-N. The full InChI is InChI=1S/C17H16OS.Y/c1-17(2,14-9-5-3-6-10-14)13-16(18)19-15-11-7-4-8-12-15;/h3-9,11-12H,1,13H2,2H3;/q-2;/t17-;/m1./s1.
What are the key properties of S-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium?
S-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium has a molecular weight of 357.29 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (3R)-3-methanidyl-3-phenylbutanethioate;yttrium is sourced from PubChem (CID 164670905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).