[(2S,3S,4S,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate

C14H17N3O3S — CID 23250384

IUPAC[(2S,3S,4S,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](N=[N+]=[N-])C[C@H](Sc2ccccc2)O[C@H]1C
InChIInChI=1S/C14H17N3O3S/c1-9-14(20-10(2)18)12(16-17-15)8-13(19-9)21-11-6-4-3-5-7-11/h3-7,9,12-14H,8H2,1-2H3/t9-,12-,13-,14+/m0/s1
InChIKeyNMLSBVHAEGMGJS-NZPIUUIZSA-N
MW307.38 g/mol
LogP3.52
Rot. Bonds4

About [(2S,3S,4S,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate

[(2S,3S,4S,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 23250384) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is [(2S,3S,4S,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID23250384
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name[(2S,3S,4S,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](N=[N+]=[N-])C[C@H](Sc2ccccc2)O[C@H]1C
InChIInChI=1S/C14H17N3O3S/c1-9-14(20-10(2)18)12(16-17-15)8-13(19-9)21-11-6-4-3-5-7-11/h3-7,9,12-14H,8H2,1-2H3/t9-,12-,13-,14+/m0/s1
InChIKeyNMLSBVHAEGMGJS-NZPIUUIZSA-N
XLogP3.52
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate (CID 23250384) is [(2S,3S,4S,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](N=[N+]=[N-])C[C@H](Sc2ccccc2)O[C@H]1C.
What is the InChIKey of [(2S,3S,4S,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is NMLSBVHAEGMGJS-NZPIUUIZSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9-14(20-10(2)18)12(16-17-15)8-13(19-9)21-11-6-4-3-5-7-11/h3-7,9,12-14H,8H2,1-2H3/t9-,12-,13-,14+/m0/s1.
What are the key properties of [(2S,3S,4S,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
[(2S,3S,4S,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 307.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 23250384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).