[(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate

C11H13N3O2S — CID 102211334

IUPAC[(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate
SMILESCC(=O)O[C@H](CN=[N+]=[N-])CSc1ccccc1
InChIInChI=1S/C11H13N3O2S/c1-9(15)16-10(7-13-14-12)8-17-11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3/t10-/m1/s1
InChIKeyBCCDLSLHZPEQOE-SNVBAGLBSA-N
MW251.31 g/mol
LogP3.02
Rot. Bonds6

About [(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate

[(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate (PubChem CID 102211334) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is [(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate
PubChem CID102211334
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name[(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate
SMILESCC(=O)O[C@H](CN=[N+]=[N-])CSc1ccccc1
InChIInChI=1S/C11H13N3O2S/c1-9(15)16-10(7-13-14-12)8-17-11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3/t10-/m1/s1
InChIKeyBCCDLSLHZPEQOE-SNVBAGLBSA-N
XLogP3.02
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.02
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

(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
[1-azido-3-[2,2-bis[(2-acetyloxy-3-azidopropoxy)methyl]butoxy]propan-2-yl] acetate
CID 132553196
[(1R)-2-azido-1-(6-methyl-2-pyridinyl)ethyl] acetate
CID 86600247
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
ethyl 4-azido-3-benzhydrylsulfanylbutanoate
CID 139815541
[(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate
CID 175041010
[(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate
CID 177445316
[4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate
CID 102498082
6-azido-5-methoxy-1-phenylhexane-1,3-dione
CID 11207708
2-azido-3-phenylsulfanylpropanal
CID 57183074
[(1R,2S)-3-azido-1-dimethoxyphosphoryl-2-phenylmethoxypropyl] acetate
CID 101189575
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate?
The IUPAC name of [(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate (CID 102211334) is [(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate?
The canonical SMILES for [(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate is CC(=O)O[C@H](CN=[N+]=[N-])CSc1ccccc1.
What is the InChIKey of [(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate?
The InChIKey is BCCDLSLHZPEQOE-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-9(15)16-10(7-13-14-12)8-17-11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3/t10-/m1/s1.
What are the key properties of [(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate?
[(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate has a molecular weight of 251.31 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate is sourced from PubChem (CID 102211334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).