S-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate

C16H26O2SSi — CID 173402144

IUPACS-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate
SMILESCC(C(O[SiH](C)C)C(=O)Sc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H26O2SSi/c1-12(16(2,3)4)14(18-20(5)6)15(17)19-13-10-8-7-9-11-13/h7-12,14,20H,1-6H3
InChIKeyIZNNFZZUQVYPIQ-UHFFFAOYSA-N
MW310.53 g/mol
LogP4.36
Rot. Bonds5

About S-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate

S-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate (PubChem CID 173402144) has the molecular formula C16H26O2SSi and a molecular weight of 310.53 g/mol. Its IUPAC name is S-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate.

Molecular Properties

Compound NameS-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate
PubChem CID173402144
Molecular FormulaC16H26O2SSi
Molecular Weight310.53 g/mol
Exact Mass310.14
IUPAC NameS-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate
SMILESCC(C(O[SiH](C)C)C(=O)Sc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H26O2SSi/c1-12(16(2,3)4)14(18-20(5)6)15(17)19-13-10-8-7-9-11-13/h7-12,14,20H,1-6H3
InChIKeyIZNNFZZUQVYPIQ-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate?
The IUPAC name of S-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate (CID 173402144) is S-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate.
What is the SMILES notation for S-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate?
The canonical SMILES for S-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate is CC(C(O[SiH](C)C)C(=O)Sc1ccccc1)C(C)(C)C.
What is the InChIKey of S-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate?
The InChIKey is IZNNFZZUQVYPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2SSi/c1-12(16(2,3)4)14(18-20(5)6)15(17)19-13-10-8-7-9-11-13/h7-12,14,20H,1-6H3.
What are the key properties of S-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate?
S-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate has a molecular weight of 310.53 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-dimethylsilyloxy-3,4,4-trimethylpentanethioate is sourced from PubChem (CID 173402144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).