tert-butyl-dimethyl-[(2S)-2-[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propoxy]silane

C18H31NO3SSi — CID 11187822

IUPACtert-butyl-dimethyl-[(2S)-2-[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propoxy]silane
SMILESCc1ccc(S(=O)(=O)N2C[C@H]2[C@H](C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C18H31NO3SSi/c1-14-8-10-16(11-9-14)23(20,21)19-12-17(19)15(2)13-22-24(6,7)18(3,4)5/h8-11,15,17H,12-13H2,1-7H3/t15-,17+,19?/m1/s1
InChIKeySHTUAFHIKLQQMF-GIAWROPOSA-N
MW369.60 g/mol
LogP4.03
Rot. Bonds6

About tert-butyl-dimethyl-[(2S)-2-[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propoxy]silane

tert-butyl-dimethyl-[(2S)-2-[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propoxy]silane (PubChem CID 11187822) has the molecular formula C18H31NO3SSi and a molecular weight of 369.60 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(2S)-2-[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(2S)-2-[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propoxy]silane
PubChem CID11187822
Molecular FormulaC18H31NO3SSi
Molecular Weight369.60 g/mol
Exact Mass369.18
IUPAC Nametert-butyl-dimethyl-[(2S)-2-[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propoxy]silane
SMILESCc1ccc(S(=O)(=O)N2C[C@H]2[C@H](C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C18H31NO3SSi/c1-14-8-10-16(11-9-14)23(20,21)19-12-17(19)15(2)13-22-24(6,7)18(3,4)5/h8-11,15,17H,12-13H2,1-7H3/t15-,17+,19?/m1/s1
InChIKeySHTUAFHIKLQQMF-GIAWROPOSA-N
XLogP4.03
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.60
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(2S)-2-[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(2S)-2-[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propoxy]silane (CID 11187822) is tert-butyl-dimethyl-[(2S)-2-[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(2S)-2-[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(2S)-2-[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propoxy]silane is Cc1ccc(S(=O)(=O)N2C[C@H]2[C@H](C)CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-dimethyl-[(2S)-2-[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propoxy]silane?
The InChIKey is SHTUAFHIKLQQMF-GIAWROPOSA-N. The full InChI is InChI=1S/C18H31NO3SSi/c1-14-8-10-16(11-9-14)23(20,21)19-12-17(19)15(2)13-22-24(6,7)18(3,4)5/h8-11,15,17H,12-13H2,1-7H3/t15-,17+,19?/m1/s1.
What are the key properties of tert-butyl-dimethyl-[(2S)-2-[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propoxy]silane?
tert-butyl-dimethyl-[(2S)-2-[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propoxy]silane has a molecular weight of 369.60 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(2S)-2-[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propoxy]silane is sourced from PubChem (CID 11187822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).