(2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile

C21H35NO2SSi — CID 10938065

IUPAC(2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile
SMILESCO[C@@H]([C@H](C)[C@@H](C#N)O[Si](C)(C)C(C)(C)C)[C@@H](C)CSc1ccccc1
InChIInChI=1S/C21H35NO2SSi/c1-16(15-25-18-12-10-9-11-13-18)20(23-6)17(2)19(14-22)24-26(7,8)21(3,4)5/h9-13,16-17,19-20H,15H2,1-8H3/t16-,17+,19+,20+/m0/s1
InChIKeyMSSVMJARZKYCKE-ONCXSQPRSA-N
MW393.67 g/mol
LogP5.98
Rot. Bonds9

About (2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile

(2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile (PubChem CID 10938065) has the molecular formula C21H35NO2SSi and a molecular weight of 393.67 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile
PubChem CID10938065
Molecular FormulaC21H35NO2SSi
Molecular Weight393.67 g/mol
Exact Mass393.22
IUPAC Name(2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile
SMILESCO[C@@H]([C@H](C)[C@@H](C#N)O[Si](C)(C)C(C)(C)C)[C@@H](C)CSc1ccccc1
InChIInChI=1S/C21H35NO2SSi/c1-16(15-25-18-12-10-9-11-13-18)20(23-6)17(2)19(14-22)24-26(7,8)21(3,4)5/h9-13,16-17,19-20H,15H2,1-8H3/t16-,17+,19+,20+/m0/s1
InChIKeyMSSVMJARZKYCKE-ONCXSQPRSA-N
XLogP5.98
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.67
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile?
The IUPAC name of (2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile (CID 10938065) is (2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile.
What is the SMILES notation for (2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile?
The canonical SMILES for (2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile is CO[C@@H]([C@H](C)[C@@H](C#N)O[Si](C)(C)C(C)(C)C)[C@@H](C)CSc1ccccc1.
What is the InChIKey of (2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile?
The InChIKey is MSSVMJARZKYCKE-ONCXSQPRSA-N. The full InChI is InChI=1S/C21H35NO2SSi/c1-16(15-25-18-12-10-9-11-13-18)20(23-6)17(2)19(14-22)24-26(7,8)21(3,4)5/h9-13,16-17,19-20H,15H2,1-8H3/t16-,17+,19+,20+/m0/s1.
What are the key properties of (2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile?
(2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile has a molecular weight of 393.67 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethyl-6-phenylsulfanylhexanenitrile is sourced from PubChem (CID 10938065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).