(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-phenylsulfanylbutanal

C18H30O2SSi — CID 10914734

IUPAC(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-phenylsulfanylbutanal
SMILESCC(C)(CSc1ccccc1)[C@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O2SSi/c1-17(2,3)22(6,7)20-16(13-19)18(4,5)14-21-15-11-9-8-10-12-15/h8-13,16H,14H2,1-7H3/t16-/m0/s1
InChIKeyOIMGOYSGPFTVBP-INIZCTEOSA-N
MW338.59 g/mol
LogP5.39
Rot. Bonds7

About (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-phenylsulfanylbutanal

(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-phenylsulfanylbutanal (PubChem CID 10914734) has the molecular formula C18H30O2SSi and a molecular weight of 338.59 g/mol. Its IUPAC name is (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-phenylsulfanylbutanal.

Molecular Properties

Compound Name(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-phenylsulfanylbutanal
PubChem CID10914734
Molecular FormulaC18H30O2SSi
Molecular Weight338.59 g/mol
Exact Mass338.17
IUPAC Name(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-phenylsulfanylbutanal
SMILESCC(C)(CSc1ccccc1)[C@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O2SSi/c1-17(2,3)22(6,7)20-16(13-19)18(4,5)14-21-15-11-9-8-10-12-15/h8-13,16H,14H2,1-7H3/t16-/m0/s1
InChIKeyOIMGOYSGPFTVBP-INIZCTEOSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.59
LogP ≤ 55.39
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 (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-phenylsulfanylbutanal?
The IUPAC name of (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-phenylsulfanylbutanal (CID 10914734) is (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-phenylsulfanylbutanal.
What is the SMILES notation for (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-phenylsulfanylbutanal?
The canonical SMILES for (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-phenylsulfanylbutanal is CC(C)(CSc1ccccc1)[C@H](C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-phenylsulfanylbutanal?
The InChIKey is OIMGOYSGPFTVBP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H30O2SSi/c1-17(2,3)22(6,7)20-16(13-19)18(4,5)14-21-15-11-9-8-10-12-15/h8-13,16H,14H2,1-7H3/t16-/m0/s1.
What are the key properties of (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-phenylsulfanylbutanal?
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-phenylsulfanylbutanal has a molecular weight of 338.59 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-phenylsulfanylbutanal is sourced from PubChem (CID 10914734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).