tert-butyl-dimethyl-[(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylethoxy]silane

C21H30O2SSi — CID 10339414

IUPACtert-butyl-dimethyl-[(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylethoxy]silane
SMILESCc1ccc([S@@](=O)C[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H30O2SSi/c1-17-12-14-19(15-13-17)24(22)16-20(18-10-8-7-9-11-18)23-25(5,6)21(2,3)4/h7-15,20H,16H2,1-6H3/t20-,24+/m1/s1
InChIKeyNEBYYFYQPJHIIE-YKSBVNFPSA-N
MW374.62 g/mol
LogP5.87
Rot. Bonds6

About tert-butyl-dimethyl-[(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylethoxy]silane

tert-butyl-dimethyl-[(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylethoxy]silane (PubChem CID 10339414) has the molecular formula C21H30O2SSi and a molecular weight of 374.62 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylethoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylethoxy]silane
PubChem CID10339414
Molecular FormulaC21H30O2SSi
Molecular Weight374.62 g/mol
Exact Mass374.17
IUPAC Nametert-butyl-dimethyl-[(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylethoxy]silane
SMILESCc1ccc([S@@](=O)C[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H30O2SSi/c1-17-12-14-19(15-13-17)24(22)16-20(18-10-8-7-9-11-18)23-25(5,6)21(2,3)4/h7-15,20H,16H2,1-6H3/t20-,24+/m1/s1
InChIKeyNEBYYFYQPJHIIE-YKSBVNFPSA-N
XLogP5.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.62
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 tert-butyl-dimethyl-[(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylethoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylethoxy]silane (CID 10339414) is tert-butyl-dimethyl-[(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylethoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylethoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylethoxy]silane is Cc1ccc([S@@](=O)C[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl-dimethyl-[(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylethoxy]silane?
The InChIKey is NEBYYFYQPJHIIE-YKSBVNFPSA-N. The full InChI is InChI=1S/C21H30O2SSi/c1-17-12-14-19(15-13-17)24(22)16-20(18-10-8-7-9-11-18)23-25(5,6)21(2,3)4/h7-15,20H,16H2,1-6H3/t20-,24+/m1/s1.
What are the key properties of tert-butyl-dimethyl-[(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylethoxy]silane?
tert-butyl-dimethyl-[(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylethoxy]silane has a molecular weight of 374.62 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(1S)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylethoxy]silane is sourced from PubChem (CID 10339414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).