benzyl (4E)-4-tert-butylsulfinyliminobutanoate

C15H21NO3S — CID 156777650

IUPACbenzyl (4E)-4-tert-butylsulfinyliminobutanoate
SMILESCC(C)(C)S(=O)/N=C/CCC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-15(2,3)20(18)16-11-7-10-14(17)19-12-13-8-5-4-6-9-13/h4-6,8-9,11H,7,10,12H2,1-3H3/b16-11+
InChIKeyWSMPVMFFUSRELZ-LFIBNONCSA-N
MW295.40 g/mol
LogP3.04
Rot. Bonds6

About benzyl (4E)-4-tert-butylsulfinyliminobutanoate

benzyl (4E)-4-tert-butylsulfinyliminobutanoate (PubChem CID 156777650) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is benzyl (4E)-4-tert-butylsulfinyliminobutanoate.

Molecular Properties

Compound Namebenzyl (4E)-4-tert-butylsulfinyliminobutanoate
PubChem CID156777650
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Namebenzyl (4E)-4-tert-butylsulfinyliminobutanoate
SMILESCC(C)(C)S(=O)/N=C/CCC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-15(2,3)20(18)16-11-7-10-14(17)19-12-13-8-5-4-6-9-13/h4-6,8-9,11H,7,10,12H2,1-3H3/b16-11+
InChIKeyWSMPVMFFUSRELZ-LFIBNONCSA-N
XLogP3.04
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;benzyl 3-phenylpropanoate
CID 175136325
(NZ,R)-N-(2-benzylsulfanylethylidene)-2-methylpropane-2-sulfinamide
CID 162413640
benzyl (Z)-hept-5-enoate
CID 163975250
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
benzyl 4-phenylbutanoate
CID 11961623
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
(S)-2-methyl-N-[(2S)-2-phenylmethoxypropylidene]propane-2-sulfinamide
CID 129053217
(NE)-2-methyl-N-(2-phenylmethoxypropylidene)propane-2-sulfinamide
CID 129053216
dibenzyl 4-oxoheptanedioate
CID 14639376
3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid
CID 123114366
4-O-amino 1-O-benzyl butanedioate
CID 54013080
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302

Frequently Asked Questions

What is the IUPAC name of benzyl (4E)-4-tert-butylsulfinyliminobutanoate?
The IUPAC name of benzyl (4E)-4-tert-butylsulfinyliminobutanoate (CID 156777650) is benzyl (4E)-4-tert-butylsulfinyliminobutanoate.
What is the SMILES notation for benzyl (4E)-4-tert-butylsulfinyliminobutanoate?
The canonical SMILES for benzyl (4E)-4-tert-butylsulfinyliminobutanoate is CC(C)(C)S(=O)/N=C/CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4E)-4-tert-butylsulfinyliminobutanoate?
The InChIKey is WSMPVMFFUSRELZ-LFIBNONCSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(2,3)20(18)16-11-7-10-14(17)19-12-13-8-5-4-6-9-13/h4-6,8-9,11H,7,10,12H2,1-3H3/b16-11+.
What are the key properties of benzyl (4E)-4-tert-butylsulfinyliminobutanoate?
benzyl (4E)-4-tert-butylsulfinyliminobutanoate has a molecular weight of 295.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4E)-4-tert-butylsulfinyliminobutanoate is sourced from PubChem (CID 156777650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).