O-[(1S,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,6-dimethylcyclohexyl] imidazole-1-carbothioate;carbon dioxide

C19H32N2O5SSi — CID 91341923

IUPACO-[(1S,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,6-dimethylcyclohexyl] imidazole-1-carbothioate;carbon dioxide
SMILESC[C@@H]1C[C@@](C)(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=S)n1ccnc1.O=C=O
InChIInChI=1S/C18H32N2O3SSi.CO2/c1-13-10-18(5,21)11-14(23-25(6,7)17(2,3)4)15(13)22-16(24)20-9-8-19-12-20;2-1-3/h8-9,12-15,21H,10-11H2,1-7H3;/t13-,14-,15+,18-;/m1./s1
InChIKeyAGTJRVSBRXWGGF-GLCLSGQWSA-N
MW428.63 g/mol
LogP3.39
Rot. Bonds3

About O-[(1S,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,6-dimethylcyclohexyl] imidazole-1-carbothioate;carbon dioxide

O-[(1S,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,6-dimethylcyclohexyl] imidazole-1-carbothioate;carbon dioxide (PubChem CID 91341923) has the molecular formula C19H32N2O5SSi and a molecular weight of 428.63 g/mol. Its IUPAC name is O-[(1S,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,6-dimethylcyclohexyl] imidazole-1-carbothioate;carbon dioxide.

Molecular Properties

Compound NameO-[(1S,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,6-dimethylcyclohexyl] imidazole-1-carbothioate;carbon dioxide
PubChem CID91341923
Molecular FormulaC19H32N2O5SSi
Molecular Weight428.63 g/mol
Exact Mass428.18
IUPAC NameO-[(1S,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,6-dimethylcyclohexyl] imidazole-1-carbothioate;carbon dioxide
SMILESC[C@@H]1C[C@@](C)(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=S)n1ccnc1.O=C=O
InChIInChI=1S/C18H32N2O3SSi.CO2/c1-13-10-18(5,21)11-14(23-25(6,7)17(2,3)4)15(13)22-16(24)20-9-8-19-12-20;2-1-3/h8-9,12-15,21H,10-11H2,1-7H3;/t13-,14-,15+,18-;/m1./s1
InChIKeyAGTJRVSBRXWGGF-GLCLSGQWSA-N
XLogP3.39
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.63
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(1S,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,6-dimethylcyclohexyl] imidazole-1-carbothioate;carbon dioxide?
The IUPAC name of O-[(1S,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,6-dimethylcyclohexyl] imidazole-1-carbothioate;carbon dioxide (CID 91341923) is O-[(1S,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,6-dimethylcyclohexyl] imidazole-1-carbothioate;carbon dioxide.
What is the SMILES notation for O-[(1S,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,6-dimethylcyclohexyl] imidazole-1-carbothioate;carbon dioxide?
The canonical SMILES for O-[(1S,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,6-dimethylcyclohexyl] imidazole-1-carbothioate;carbon dioxide is C[C@@H]1C[C@@](C)(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=S)n1ccnc1.O=C=O.
What is the InChIKey of O-[(1S,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,6-dimethylcyclohexyl] imidazole-1-carbothioate;carbon dioxide?
The InChIKey is AGTJRVSBRXWGGF-GLCLSGQWSA-N. The full InChI is InChI=1S/C18H32N2O3SSi.CO2/c1-13-10-18(5,21)11-14(23-25(6,7)17(2,3)4)15(13)22-16(24)20-9-8-19-12-20;2-1-3/h8-9,12-15,21H,10-11H2,1-7H3;/t13-,14-,15+,18-;/m1./s1.
What are the key properties of O-[(1S,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,6-dimethylcyclohexyl] imidazole-1-carbothioate;carbon dioxide?
O-[(1S,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,6-dimethylcyclohexyl] imidazole-1-carbothioate;carbon dioxide has a molecular weight of 428.63 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1S,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,6-dimethylcyclohexyl] imidazole-1-carbothioate;carbon dioxide is sourced from PubChem (CID 91341923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).