tert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate

C13H21N3O3S — CID 131736961

IUPACtert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(C=N[S@@](=O)C(C)(C)C)c1
InChIInChI=1S/C13H21N3O3S/c1-12(2,3)19-11(17)16-8-10(14-9-16)7-15-20(18)13(4,5)6/h7-9H,1-6H3/t20-/m0/s1
InChIKeyWOPAZQJHYLWKJU-FQEVSTJZSA-N
MW299.40 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate

tert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate (PubChem CID 131736961) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is tert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate
PubChem CID131736961
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Nametert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(C=N[S@@](=O)C(C)(C)C)c1
InChIInChI=1S/C13H21N3O3S/c1-12(2,3)19-11(17)16-8-10(14-9-16)7-15-20(18)13(4,5)6/h7-9H,1-6H3/t20-/m0/s1
InChIKeyWOPAZQJHYLWKJU-FQEVSTJZSA-N
XLogP2.55
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate
CID 24879572
tert-butyl 4-(3-methylbutan-2-yl)imidazole-1-carboxylate
CID 153447175
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-1-carboxylate
CID 819122
tert-butyl 4-phenylimidazole-1-carboxylate
CID 141103955
tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate
CID 51355162
tert-butyl 4-benzylimidazole-1-carboxylate
CID 22958810
tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate
CID 11626077
tert-butyl 3-(tert-butylsulfinyliminomethyl)-3-fluoroazetidine-1-carboxylate
CID 156731806
tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-6-chlorophenyl]piperazine-1-carboxylate
CID 11611651
(R)-N-[(5-chloro-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
CID 138110985
tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate
CID 68839882
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid
CID 101030684

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate (CID 131736961) is tert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc(C=N[S@@](=O)C(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate?
The InChIKey is WOPAZQJHYLWKJU-FQEVSTJZSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-12(2,3)19-11(17)16-8-10(14-9-16)7-15-20(18)13(4,5)6/h7-9H,1-6H3/t20-/m0/s1.
What are the key properties of tert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate?
tert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(S)-tert-butylsulfinyl]iminomethyl]imidazole-1-carboxylate is sourced from PubChem (CID 131736961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).