S-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate

C13H16O3S — CID 14527810

IUPACS-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate
SMILES[2H]C1([2H])OC(C)(C)O[C@H]1C(=O)SCc1ccccc1
InChIInChI=1S/C13H16O3S/c1-13(2)15-8-11(16-13)12(14)17-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1/i8D2
InChIKeyFNOOTXUARTXWGX-BAMYJXGYSA-N
MW254.35 g/mol
LogP2.60
Rot. Bonds3

About S-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate

S-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate (PubChem CID 14527810) has the molecular formula C13H16O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is S-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate.

Molecular Properties

Compound NameS-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate
PubChem CID14527810
Molecular FormulaC13H16O3S
Molecular Weight254.35 g/mol
Exact Mass254.09
IUPAC NameS-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate
SMILES[2H]C1([2H])OC(C)(C)O[C@H]1C(=O)SCc1ccccc1
InChIInChI=1S/C13H16O3S/c1-13(2)15-8-11(16-13)12(14)17-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1/i8D2
InChIKeyFNOOTXUARTXWGX-BAMYJXGYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate?
The IUPAC name of S-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate (CID 14527810) is S-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate.
What is the SMILES notation for S-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate?
The canonical SMILES for S-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate is [2H]C1([2H])OC(C)(C)O[C@H]1C(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate?
The InChIKey is FNOOTXUARTXWGX-BAMYJXGYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-13(2)15-8-11(16-13)12(14)17-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1/i8D2.
What are the key properties of S-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate?
S-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate has a molecular weight of 254.35 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl (4R)-5,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carbothioate is sourced from PubChem (CID 14527810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).