(4S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(S)-(4-methylphenyl)sulfinyl]pentan-1-ol

C28H36O3SSi — CID 11145288

IUPAC(4S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(S)-(4-methylphenyl)sulfinyl]pentan-1-ol
SMILESCc1ccc([S@@](=O)C[C@H](CCCO)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H36O3SSi/c1-23-17-19-25(20-18-23)32(30)22-24(12-11-21-29)31-33(28(2,3)4,26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-20,24,29H,11-12,21-22H2,1-4H3/t24-,32-/m0/s1
InChIKeyLTNPQVWJZIFIFP-BNHRFMORSA-N
MW480.75 g/mol
LogP4.82
Rot. Bonds10

About (4S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(S)-(4-methylphenyl)sulfinyl]pentan-1-ol

(4S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(S)-(4-methylphenyl)sulfinyl]pentan-1-ol (PubChem CID 11145288) has the molecular formula C28H36O3SSi and a molecular weight of 480.75 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(S)-(4-methylphenyl)sulfinyl]pentan-1-ol.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(S)-(4-methylphenyl)sulfinyl]pentan-1-ol
PubChem CID11145288
Molecular FormulaC28H36O3SSi
Molecular Weight480.75 g/mol
Exact Mass480.22
IUPAC Name(4S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(S)-(4-methylphenyl)sulfinyl]pentan-1-ol
SMILESCc1ccc([S@@](=O)C[C@H](CCCO)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H36O3SSi/c1-23-17-19-25(20-18-23)32(30)22-24(12-11-21-29)31-33(28(2,3)4,26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-20,24,29H,11-12,21-22H2,1-4H3/t24-,32-/m0/s1
InChIKeyLTNPQVWJZIFIFP-BNHRFMORSA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.75
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(S)-(4-methylphenyl)sulfinyl]pentan-1-ol?
The IUPAC name of (4S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(S)-(4-methylphenyl)sulfinyl]pentan-1-ol (CID 11145288) is (4S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(S)-(4-methylphenyl)sulfinyl]pentan-1-ol.
What is the SMILES notation for (4S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(S)-(4-methylphenyl)sulfinyl]pentan-1-ol?
The canonical SMILES for (4S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(S)-(4-methylphenyl)sulfinyl]pentan-1-ol is Cc1ccc([S@@](=O)C[C@H](CCCO)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (4S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(S)-(4-methylphenyl)sulfinyl]pentan-1-ol?
The InChIKey is LTNPQVWJZIFIFP-BNHRFMORSA-N. The full InChI is InChI=1S/C28H36O3SSi/c1-23-17-19-25(20-18-23)32(30)22-24(12-11-21-29)31-33(28(2,3)4,26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-20,24,29H,11-12,21-22H2,1-4H3/t24-,32-/m0/s1.
What are the key properties of (4S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(S)-(4-methylphenyl)sulfinyl]pentan-1-ol?
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(S)-(4-methylphenyl)sulfinyl]pentan-1-ol has a molecular weight of 480.75 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(S)-(4-methylphenyl)sulfinyl]pentan-1-ol is sourced from PubChem (CID 11145288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).