S-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate

C23H30O2SSi — CID 10386181

IUPACS-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate
SMILESC[C@@H](C(=O)SC(C)(C)C)[C@@H](O[Si]1(c2ccccc2)CCC1)c1ccccc1
InChIInChI=1S/C23H30O2SSi/c1-18(22(24)26-23(2,3)4)21(19-12-7-5-8-13-19)25-27(16-11-17-27)20-14-9-6-10-15-20/h5-10,12-15,18,21H,11,16-17H2,1-4H3/t18-,21-/m1/s1
InChIKeyBNWKTEUQEHVMSM-WIYYLYMNSA-N
MW398.64 g/mol
LogP5.70
Rot. Bonds6

About S-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate

S-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate (PubChem CID 10386181) has the molecular formula C23H30O2SSi and a molecular weight of 398.64 g/mol. Its IUPAC name is S-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate.

Molecular Properties

Compound NameS-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate
PubChem CID10386181
Molecular FormulaC23H30O2SSi
Molecular Weight398.64 g/mol
Exact Mass398.17
IUPAC NameS-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate
SMILESC[C@@H](C(=O)SC(C)(C)C)[C@@H](O[Si]1(c2ccccc2)CCC1)c1ccccc1
InChIInChI=1S/C23H30O2SSi/c1-18(22(24)26-23(2,3)4)21(19-12-7-5-8-13-19)25-27(16-11-17-27)20-14-9-6-10-15-20/h5-10,12-15,18,21H,11,16-17H2,1-4H3/t18-,21-/m1/s1
InChIKeyBNWKTEUQEHVMSM-WIYYLYMNSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.64
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 12071144
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CID 117066829
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
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2,2-dimethyl-N-(1-phenylethyl)-N'-propan-2-ylpropanediamide
CID 108957197
2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 131861613

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate?
The IUPAC name of S-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate (CID 10386181) is S-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate.
What is the SMILES notation for S-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate?
The canonical SMILES for S-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate is C[C@@H](C(=O)SC(C)(C)C)[C@@H](O[Si]1(c2ccccc2)CCC1)c1ccccc1.
What is the InChIKey of S-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate?
The InChIKey is BNWKTEUQEHVMSM-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H30O2SSi/c1-18(22(24)26-23(2,3)4)21(19-12-7-5-8-13-19)25-27(16-11-17-27)20-14-9-6-10-15-20/h5-10,12-15,18,21H,11,16-17H2,1-4H3/t18-,21-/m1/s1.
What are the key properties of S-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate?
S-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate has a molecular weight of 398.64 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2R,3R)-2-methyl-3-phenyl-3-(1-phenylsiletan-1-yl)oxypropanethioate is sourced from PubChem (CID 10386181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).