S-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate

C18H19N3O2S — CID 10980771

IUPACS-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate
SMILESCCSC(=O)[C@H](OCc1ccccc1)[C@@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C18H19N3O2S/c1-2-24-18(22)17(23-13-14-9-5-3-6-10-14)16(20-21-19)15-11-7-4-8-12-15/h3-12,16-17H,2,13H2,1H3/t16-,17+/m0/s1
InChIKeyZMFGVHBXOYPECD-DLBZAZTESA-N
MW341.44 g/mol
LogP4.90
Rot. Bonds8

About S-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate

S-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate (PubChem CID 10980771) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is S-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate.

Molecular Properties

Compound NameS-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate
PubChem CID10980771
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC NameS-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate
SMILESCCSC(=O)[C@H](OCc1ccccc1)[C@@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C18H19N3O2S/c1-2-24-18(22)17(23-13-14-9-5-3-6-10-14)16(20-21-19)15-11-7-4-8-12-15/h3-12,16-17H,2,13H2,1H3/t16-,17+/m0/s1
InChIKeyZMFGVHBXOYPECD-DLBZAZTESA-N
XLogP4.90
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.90
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate?
The IUPAC name of S-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate (CID 10980771) is S-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate.
What is the SMILES notation for S-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate?
The canonical SMILES for S-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate is CCSC(=O)[C@H](OCc1ccccc1)[C@@H](N=[N+]=[N-])c1ccccc1.
What is the InChIKey of S-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate?
The InChIKey is ZMFGVHBXOYPECD-DLBZAZTESA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-2-24-18(22)17(23-13-14-9-5-3-6-10-14)16(20-21-19)15-11-7-4-8-12-15/h3-12,16-17H,2,13H2,1H3/t16-,17+/m0/s1.
What are the key properties of S-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate?
S-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate has a molecular weight of 341.44 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2R,3S)-3-azido-3-phenyl-2-phenylmethoxypropanethioate is sourced from PubChem (CID 10980771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).