[(2R)-1-azido-3-(4-chlorophenyl)sulfanylpropan-2-yl] acetate

C11H12ClN3O2S — CID 102211335

IUPAC[(2R)-1-azido-3-(4-chlorophenyl)sulfanylpropan-2-yl] acetate
SMILESCC(=O)O[C@H](CN=[N+]=[N-])CSc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN3O2S/c1-8(16)17-10(6-14-15-13)7-18-11-4-2-9(12)3-5-11/h2-5,10H,6-7H2,1H3/t10-/m1/s1
InChIKeyZZKHZQVNBSMYQO-SNVBAGLBSA-N
MW285.76 g/mol
LogP3.67
Rot. Bonds6

About [(2R)-1-azido-3-(4-chlorophenyl)sulfanylpropan-2-yl] acetate

[(2R)-1-azido-3-(4-chlorophenyl)sulfanylpropan-2-yl] acetate (PubChem CID 102211335) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is [(2R)-1-azido-3-(4-chlorophenyl)sulfanylpropan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-azido-3-(4-chlorophenyl)sulfanylpropan-2-yl] acetate
PubChem CID102211335
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name[(2R)-1-azido-3-(4-chlorophenyl)sulfanylpropan-2-yl] acetate
SMILESCC(=O)O[C@H](CN=[N+]=[N-])CSc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN3O2S/c1-8(16)17-10(6-14-15-13)7-18-11-4-2-9(12)3-5-11/h2-5,10H,6-7H2,1H3/t10-/m1/s1
InChIKeyZZKHZQVNBSMYQO-SNVBAGLBSA-N
XLogP3.67
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 53.67
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

Methyl 2-(4-chlorophenylthio)acetate
CID 246210
Ethyl 2-(4-chlorophenyl)sulfanyl-2-fluoroacetate
CID 10399790
2-(4-Chlorophenyl)sulfanylethyl acetate
CID 303081
Ethyl [(4-Chlorophenyl)thio]acetate
CID 257604
1-(4-Chlorophenyl)sulfanylpropan-2-yl acetate
CID 15563421
Ethyl 2-[[chloro-(4-chlorophenyl)sulfanylmethylidene]amino]acetate
CID 134989485
ethyl (2R)-2-(4-chlorophenyl)sulfanyl-2-cyanoacetate
CID 155931688
2-(Diethylamino)ethyl 2-(4-chlorophenyl)sulfanylacetate
CID 37287
2-Morpholin-4-ylethyl 2-(4-chlorophenyl)sulfanylacetate
CID 215593
Ethyl 2-(4-chlorophenyl)sulfanylpenta-3,4-dienoate
CID 132546120
Ethyl 3-[(4-chlorophenyl)thio]propanoate
CID 2796782
Ethyl 2-(4-chlorophenyl)sulfanylpropanoate
CID 13598466

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-azido-3-(4-chlorophenyl)sulfanylpropan-2-yl] acetate?
The IUPAC name of [(2R)-1-azido-3-(4-chlorophenyl)sulfanylpropan-2-yl] acetate (CID 102211335) is [(2R)-1-azido-3-(4-chlorophenyl)sulfanylpropan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-azido-3-(4-chlorophenyl)sulfanylpropan-2-yl] acetate?
The canonical SMILES for [(2R)-1-azido-3-(4-chlorophenyl)sulfanylpropan-2-yl] acetate is CC(=O)O[C@H](CN=[N+]=[N-])CSc1ccc(Cl)cc1.
What is the InChIKey of [(2R)-1-azido-3-(4-chlorophenyl)sulfanylpropan-2-yl] acetate?
The InChIKey is ZZKHZQVNBSMYQO-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c1-8(16)17-10(6-14-15-13)7-18-11-4-2-9(12)3-5-11/h2-5,10H,6-7H2,1H3/t10-/m1/s1.
What are the key properties of [(2R)-1-azido-3-(4-chlorophenyl)sulfanylpropan-2-yl] acetate?
[(2R)-1-azido-3-(4-chlorophenyl)sulfanylpropan-2-yl] acetate has a molecular weight of 285.76 g/mol, XLogP of 3.67, 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-(4-chlorophenyl)sulfanylpropan-2-yl] acetate is sourced from PubChem (CID 102211335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).