2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid

C10H9N3O2S — CID 174530653

IUPAC2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid
SMILES[N-]=[N+]=NCC(C(=O)S)C(=O)c1ccccc1
InChIInChI=1S/C10H9N3O2S/c11-13-12-6-8(10(15)16)9(14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16)
InChIKeyGVAQOACKXDWJLZ-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.25
Rot. Bonds5

About 2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid

2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid (PubChem CID 174530653) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid.

Molecular Properties

Compound Name2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid
PubChem CID174530653
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid
SMILES[N-]=[N+]=NCC(C(=O)S)C(=O)c1ccccc1
InChIInChI=1S/C10H9N3O2S/c11-13-12-6-8(10(15)16)9(14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16)
InChIKeyGVAQOACKXDWJLZ-UHFFFAOYSA-N
XLogP2.25
TPSA82.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-azido-2-benzylbutanoic acid
CID 142639900
(1-azido-3-oxopropan-2-yl) benzoate
CID 71335643
2-azido-1-phenylethanone;ethane
CID 90958641
2-(azidomethyl)-4,4-dimethyl-5-oxo-5-phenylpentanenitrile
CID 132571786
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone
CID 153490086
methyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate
CID 11069768
6-azido-5-methoxy-1-phenylhexane-1,3-dione
CID 11207708
(2-azido-1-phenylethyl)urea
CID 121416559
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium
CID 139734262
2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
CID 12815430
(2S,3R)-2-azido-3-hydroxy-1-phenylbutan-1-one
CID 10262355

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid?
The IUPAC name of 2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid (CID 174530653) is 2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid.
What is the SMILES notation for 2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid?
The canonical SMILES for 2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid is [N-]=[N+]=NCC(C(=O)S)C(=O)c1ccccc1.
What is the InChIKey of 2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid?
The InChIKey is GVAQOACKXDWJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c11-13-12-6-8(10(15)16)9(14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,16).
What are the key properties of 2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid?
2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid has a molecular weight of 235.27 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid is sourced from PubChem (CID 174530653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).