phenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate

C16H26O3SSi — CID 173365849

IUPACphenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate
SMILESCC(C)(C)C(C)(C)C(C)(O[SiH3])C(=O)OSc1ccccc1
InChIInChI=1S/C16H26O3SSi/c1-14(2,3)15(4,5)16(6,19-21)13(17)18-20-12-10-8-7-9-11-12/h7-11H,1-6,21H3
InChIKeyXCGDTOPPLRHBAL-UHFFFAOYSA-N
MW326.53 g/mol
LogP3.36
Rot. Bonds5

About phenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate

phenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate (PubChem CID 173365849) has the molecular formula C16H26O3SSi and a molecular weight of 326.53 g/mol. Its IUPAC name is phenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate.

Molecular Properties

Compound Namephenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate
PubChem CID173365849
Molecular FormulaC16H26O3SSi
Molecular Weight326.53 g/mol
Exact Mass326.14
IUPAC Namephenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate
SMILESCC(C)(C)C(C)(C)C(C)(O[SiH3])C(=O)OSc1ccccc1
InChIInChI=1S/C16H26O3SSi/c1-14(2,3)15(4,5)16(6,19-21)13(17)18-20-12-10-8-7-9-11-12/h7-11H,1-6,21H3
InChIKeyXCGDTOPPLRHBAL-UHFFFAOYSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate?
The IUPAC name of phenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate (CID 173365849) is phenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate.
What is the SMILES notation for phenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate?
The canonical SMILES for phenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate is CC(C)(C)C(C)(C)C(C)(O[SiH3])C(=O)OSc1ccccc1.
What is the InChIKey of phenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate?
The InChIKey is XCGDTOPPLRHBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3SSi/c1-14(2,3)15(4,5)16(6,19-21)13(17)18-20-12-10-8-7-9-11-12/h7-11H,1-6,21H3.
What are the key properties of phenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate?
phenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate has a molecular weight of 326.53 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanyl 2,3,3,4,4-pentamethyl-2-silyloxypentanoate is sourced from PubChem (CID 173365849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).