(3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol

C12H15N3O2S — CID 135041697

IUPAC(3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol
SMILESCC1O[C@@H](Sc2ccccc2)C[C@@H](N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C12H15N3O2S/c1-8-12(16)10(14-15-13)7-11(17-8)18-9-5-3-2-4-6-9/h2-6,8,10-12,16H,7H2,1H3/t8?,10-,11+,12-/m1/s1
InChIKeyNIZARHBYDAKWFW-OFLACMMISA-N
MW265.34 g/mol
LogP2.95
Rot. Bonds3

About (3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol

(3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol (PubChem CID 135041697) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is (3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol.

Molecular Properties

Compound Name(3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol
PubChem CID135041697
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name(3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol
SMILESCC1O[C@@H](Sc2ccccc2)C[C@@H](N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C12H15N3O2S/c1-8-12(16)10(14-15-13)7-11(17-8)18-9-5-3-2-4-6-9/h2-6,8,10-12,16H,7H2,1H3/t8?,10-,11+,12-/m1/s1
InChIKeyNIZARHBYDAKWFW-OFLACMMISA-N
XLogP2.95
TPSA78.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol?
The IUPAC name of (3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol (CID 135041697) is (3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol.
What is the SMILES notation for (3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol?
The canonical SMILES for (3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol is CC1O[C@@H](Sc2ccccc2)C[C@@H](N=[N+]=[N-])[C@@H]1O.
What is the InChIKey of (3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol?
The InChIKey is NIZARHBYDAKWFW-OFLACMMISA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8-12(16)10(14-15-13)7-11(17-8)18-9-5-3-2-4-6-9/h2-6,8,10-12,16H,7H2,1H3/t8?,10-,11+,12-/m1/s1.
What are the key properties of (3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol?
(3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol has a molecular weight of 265.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-4-azido-2-methyl-6-phenylsulfanyloxan-3-ol is sourced from PubChem (CID 135041697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).