S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate

C21H24O2S — CID 102391928

IUPACS-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate
SMILESCC(C)(C)CC(=O)C(Cc1ccccc1)C(=O)Sc1ccccc1
InChIInChI=1S/C21H24O2S/c1-21(2,3)15-19(22)18(14-16-10-6-4-7-11-16)20(23)24-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3
InChIKeyRLYXSBDOIAOLCC-UHFFFAOYSA-N
MW340.49 g/mol
LogP5.17
Rot. Bonds6

About S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate

S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate (PubChem CID 102391928) has the molecular formula C21H24O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate.

Molecular Properties

Compound NameS-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate
PubChem CID102391928
Molecular FormulaC21H24O2S
Molecular Weight340.49 g/mol
Exact Mass340.15
IUPAC NameS-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate
SMILESCC(C)(C)CC(=O)C(Cc1ccccc1)C(=O)Sc1ccccc1
InChIInChI=1S/C21H24O2S/c1-21(2,3)15-19(22)18(14-16-10-6-4-7-11-16)20(23)24-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3
InChIKeyRLYXSBDOIAOLCC-UHFFFAOYSA-N
XLogP5.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate?
The IUPAC name of S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate (CID 102391928) is S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate.
What is the SMILES notation for S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate?
The canonical SMILES for S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate is CC(C)(C)CC(=O)C(Cc1ccccc1)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate?
The InChIKey is RLYXSBDOIAOLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2S/c1-21(2,3)15-19(22)18(14-16-10-6-4-7-11-16)20(23)24-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3.
What are the key properties of S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate?
S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate has a molecular weight of 340.49 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate is sourced from PubChem (CID 102391928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).