2-azido-3-phenylsulfanylpropanal

C9H9N3OS — CID 57183074

IUPAC2-azido-3-phenylsulfanylpropanal
SMILES[N-]=[N+]=NC(C=O)CSc1ccccc1
InChIInChI=1S/C9H9N3OS/c10-12-11-8(6-13)7-14-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKeyILJCDMZELAOQIO-UHFFFAOYSA-N
MW207.26 g/mol
LogP2.66
Rot. Bonds5

About 2-azido-3-phenylsulfanylpropanal

2-azido-3-phenylsulfanylpropanal (PubChem CID 57183074) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 2-azido-3-phenylsulfanylpropanal.

Molecular Properties

Compound Name2-azido-3-phenylsulfanylpropanal
PubChem CID57183074
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name2-azido-3-phenylsulfanylpropanal
SMILES[N-]=[N+]=NC(C=O)CSc1ccccc1
InChIInChI=1S/C9H9N3OS/c10-12-11-8(6-13)7-14-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKeyILJCDMZELAOQIO-UHFFFAOYSA-N
XLogP2.66
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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
[(2R)-1-azido-3-phenylsulfanylpropan-2-yl] acetate
CID 102211334
2-[(2-azido-3-phenylsulfanylpropoxy)methyl]furan
CID 22730499
N-[(1S)-1-phenylethyl]-N-[(2S)-1-phenylsulfanylpropan-2-yl]formamide
CID 10756594
2-methyl-5-phenylsulfanylpentanal
CID 79224004
[(2S)-2-phenyl-2-[(1S)-1-phenyl-2-phenylsulfanylethoxy]ethyl]sulfanylbenzene
CID 67420048
(1,4-diazido-4-phenylbut-2-enyl)benzene
CID 139947200
[azido(fluoro)methyl]benzene
CID 123240072
(1-azido-2-chloroethyl)benzene
CID 13032303
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356
1-phenylsulfanylbutan-2-amine
CID 24973194
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330

Frequently Asked Questions

What is the IUPAC name of 2-azido-3-phenylsulfanylpropanal?
The IUPAC name of 2-azido-3-phenylsulfanylpropanal (CID 57183074) is 2-azido-3-phenylsulfanylpropanal.
What is the SMILES notation for 2-azido-3-phenylsulfanylpropanal?
The canonical SMILES for 2-azido-3-phenylsulfanylpropanal is [N-]=[N+]=NC(C=O)CSc1ccccc1.
What is the InChIKey of 2-azido-3-phenylsulfanylpropanal?
The InChIKey is ILJCDMZELAOQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c10-12-11-8(6-13)7-14-9-4-2-1-3-5-9/h1-6,8H,7H2.
What are the key properties of 2-azido-3-phenylsulfanylpropanal?
2-azido-3-phenylsulfanylpropanal has a molecular weight of 207.26 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-3-phenylsulfanylpropanal is sourced from PubChem (CID 57183074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).