[(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate

C16H19BrFN3O3S — CID 157472854

IUPAC[(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(F)c(Br)c2)C(C)[C@@H](N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C16H19BrFN3O3S/c1-8-14(7-23-10(3)22)24-16(9(2)15(8)20-21-19)25-11-4-5-13(18)12(17)6-11/h4-6,8-9,14-16H,7H2,1-3H3/t8-,9?,14?,15-,16+/m0/s1
InChIKeyBVGAZSZNPLVOIX-NOACJTKISA-N
MW432.32 g/mol
LogP4.92
Rot. Bonds5

About [(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate

[(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate (PubChem CID 157472854) has the molecular formula C16H19BrFN3O3S and a molecular weight of 432.32 g/mol. Its IUPAC name is [(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate
PubChem CID157472854
Molecular FormulaC16H19BrFN3O3S
Molecular Weight432.32 g/mol
Exact Mass431.03
IUPAC Name[(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(F)c(Br)c2)C(C)[C@@H](N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C16H19BrFN3O3S/c1-8-14(7-23-10(3)22)24-16(9(2)15(8)20-21-19)25-11-4-5-13(18)12(17)6-11/h4-6,8-9,14-16H,7H2,1-3H3/t8-,9?,14?,15-,16+/m0/s1
InChIKeyBVGAZSZNPLVOIX-NOACJTKISA-N
XLogP4.92
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 54.92
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'}

Analyze [(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate (CID 157472854) is [(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2ccc(F)c(Br)c2)C(C)[C@@H](N=[N+]=[N-])[C@H]1C.
What is the InChIKey of [(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate?
The InChIKey is BVGAZSZNPLVOIX-NOACJTKISA-N. The full InChI is InChI=1S/C16H19BrFN3O3S/c1-8-14(7-23-10(3)22)24-16(9(2)15(8)20-21-19)25-11-4-5-13(18)12(17)6-11/h4-6,8-9,14-16H,7H2,1-3H3/t8-,9?,14?,15-,16+/m0/s1.
What are the key properties of [(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate?
[(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate has a molecular weight of 432.32 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-4-azido-6-(3-bromo-4-fluorophenyl)sulfanyl-3,5-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 157472854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).