[(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate

C16H19N3O2S — CID 177445316

IUPAC[(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate
SMILESC=C/C(=C\[C@H](CCCN=[N+]=[N-])OC(C)=O)Sc1ccccc1
InChIInChI=1S/C16H19N3O2S/c1-3-15(22-16-9-5-4-6-10-16)12-14(21-13(2)20)8-7-11-18-19-17/h3-6,9-10,12,14H,1,7-8,11H2,2H3/b15-12+/t14-/m0/s1
InChIKeyLCLPSBPSZCXVJL-YEQVNJDRSA-N
MW317.41 g/mol
LogP4.87
Rot. Bonds9

About [(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate

[(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate (PubChem CID 177445316) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is [(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate
PubChem CID177445316
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name[(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate
SMILESC=C/C(=C\[C@H](CCCN=[N+]=[N-])OC(C)=O)Sc1ccccc1
InChIInChI=1S/C16H19N3O2S/c1-3-15(22-16-9-5-4-6-10-16)12-14(21-13(2)20)8-7-11-18-19-17/h3-6,9-10,12,14H,1,7-8,11H2,2H3/b15-12+/t14-/m0/s1
InChIKeyLCLPSBPSZCXVJL-YEQVNJDRSA-N
XLogP4.87
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate
CID 102211334
S-phenyl 3-(3-azidopropanoylamino)propanethioate
CID 71480875
(4-azido-1-phenylbutyl) carbamate
CID 121415286
[(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate
CID 134858093
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
penta-1,3-dien-3-ylsulfanylbenzene
CID 74034307
[(1R)-1-phenylsulfanylprop-2-enyl] acetate
CID 125464397
[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
(1-oxo-1-phenylsulfanylbutan-2-yl) acetate
CID 13327293
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol
CID 145144491
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene
CID 144677177
S-phenyl prop-2-enethioate
CID 10940854

Frequently Asked Questions

What is the IUPAC name of [(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate?
The IUPAC name of [(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate (CID 177445316) is [(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate.
What is the SMILES notation for [(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate?
The canonical SMILES for [(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate is C=C/C(=C\[C@H](CCCN=[N+]=[N-])OC(C)=O)Sc1ccccc1.
What is the InChIKey of [(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate?
The InChIKey is LCLPSBPSZCXVJL-YEQVNJDRSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-3-15(22-16-9-5-4-6-10-16)12-14(21-13(2)20)8-7-11-18-19-17/h3-6,9-10,12,14H,1,7-8,11H2,2H3/b15-12+/t14-/m0/s1.
What are the key properties of [(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate?
[(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate has a molecular weight of 317.41 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5E)-1-azido-6-phenylsulfanylocta-5,7-dien-4-yl] acetate is sourced from PubChem (CID 177445316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).