ethyl 4-azido-3-benzhydrylsulfanylbutanoate

C19H21N3O2S — CID 139815541

IUPACethyl 4-azido-3-benzhydrylsulfanylbutanoate
SMILESCCOC(=O)CC(CN=[N+]=[N-])SC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21N3O2S/c1-2-24-18(23)13-17(14-21-22-20)25-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17,19H,2,13-14H2,1H3
InChIKeyOXMKXEYKAATOFT-UHFFFAOYSA-N
MW355.46 g/mol
LogP5.14
Rot. Bonds9

About ethyl 4-azido-3-benzhydrylsulfanylbutanoate

ethyl 4-azido-3-benzhydrylsulfanylbutanoate (PubChem CID 139815541) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is ethyl 4-azido-3-benzhydrylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-azido-3-benzhydrylsulfanylbutanoate
PubChem CID139815541
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Nameethyl 4-azido-3-benzhydrylsulfanylbutanoate
SMILESCCOC(=O)CC(CN=[N+]=[N-])SC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21N3O2S/c1-2-24-18(23)13-17(14-21-22-20)25-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17,19H,2,13-14H2,1H3
InChIKeyOXMKXEYKAATOFT-UHFFFAOYSA-N
XLogP5.14
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 4-azido-3-hydroxybutanoate
CID 14685344
ethyl (3S)-4-azido-3-hydroxybutanoate
CID 10888398
ethyl 3-ethylsulfanyl-3-phenylpropanoate
CID 12663216
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
ethyl 3-acetylsulfanyl-3-phenylpropanoate
CID 134294474
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
[(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate
CID 102211334
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
ethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate
CID 10525132
ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826580
(2-azido-1-phenylethyl)urea
CID 121416559

Frequently Asked Questions

What is the IUPAC name of ethyl 4-azido-3-benzhydrylsulfanylbutanoate?
The IUPAC name of ethyl 4-azido-3-benzhydrylsulfanylbutanoate (CID 139815541) is ethyl 4-azido-3-benzhydrylsulfanylbutanoate.
What is the SMILES notation for ethyl 4-azido-3-benzhydrylsulfanylbutanoate?
The canonical SMILES for ethyl 4-azido-3-benzhydrylsulfanylbutanoate is CCOC(=O)CC(CN=[N+]=[N-])SC(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 4-azido-3-benzhydrylsulfanylbutanoate?
The InChIKey is OXMKXEYKAATOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-2-24-18(23)13-17(14-21-22-20)25-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17,19H,2,13-14H2,1H3.
What are the key properties of ethyl 4-azido-3-benzhydrylsulfanylbutanoate?
ethyl 4-azido-3-benzhydrylsulfanylbutanoate has a molecular weight of 355.46 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-azido-3-benzhydrylsulfanylbutanoate is sourced from PubChem (CID 139815541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).