(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanal

C17H28O3SSi — CID 102595858

IUPAC(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanal
SMILESCc1ccc(S(=O)C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C17H28O3SSi/c1-14-7-9-16(10-8-14)21(19)13-15(11-12-18)20-22(5,6)17(2,3)4/h7-10,12,15H,11,13H2,1-6H3/t15-,21?/m1/s1
InChIKeyYZPVNWXBFKQBEJ-RBFZIWAESA-N
MW340.56 g/mol
LogP4.08
Rot. Bonds7

About (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanal

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanal (PubChem CID 102595858) has the molecular formula C17H28O3SSi and a molecular weight of 340.56 g/mol. Its IUPAC name is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanal.

Molecular Properties

Compound Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanal
PubChem CID102595858
Molecular FormulaC17H28O3SSi
Molecular Weight340.56 g/mol
Exact Mass340.15
IUPAC Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanal
SMILESCc1ccc(S(=O)C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C17H28O3SSi/c1-14-7-9-16(10-8-14)21(19)13-15(11-12-18)20-22(5,6)17(2,3)4/h7-10,12,15H,11,13H2,1-6H3/t15-,21?/m1/s1
InChIKeyYZPVNWXBFKQBEJ-RBFZIWAESA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.56
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanal?
The IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanal (CID 102595858) is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanal.
What is the SMILES notation for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanal?
The canonical SMILES for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanal is Cc1ccc(S(=O)C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanal?
The InChIKey is YZPVNWXBFKQBEJ-RBFZIWAESA-N. The full InChI is InChI=1S/C17H28O3SSi/c1-14-7-9-16(10-8-14)21(19)13-15(11-12-18)20-22(5,6)17(2,3)4/h7-10,12,15H,11,13H2,1-6H3/t15-,21?/m1/s1.
What are the key properties of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanal?
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanal has a molecular weight of 340.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfinylbutanal is sourced from PubChem (CID 102595858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).