1-diazo-3-phenylsulfanylpropan-2-one

C9H8N2OS — CID 71358018

IUPAC1-diazo-3-phenylsulfanylpropan-2-one
SMILES[N-]=[N+]=CC(=O)CSc1ccccc1
InChIInChI=1S/C9H8N2OS/c10-11-6-8(12)7-13-9-4-2-1-3-5-9/h1-6H,7H2
InChIKeyUOYAYCMOWOSYPC-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.65
Rot. Bonds4

About 1-diazo-3-phenylsulfanylpropan-2-one

1-diazo-3-phenylsulfanylpropan-2-one (PubChem CID 71358018) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 1-diazo-3-phenylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-diazo-3-phenylsulfanylpropan-2-one
PubChem CID71358018
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name1-diazo-3-phenylsulfanylpropan-2-one
SMILES[N-]=[N+]=CC(=O)CSc1ccccc1
InChIInChI=1S/C9H8N2OS/c10-11-6-8(12)7-13-9-4-2-1-3-5-9/h1-6H,7H2
InChIKeyUOYAYCMOWOSYPC-UHFFFAOYSA-N
XLogP1.65
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-diazo-3-phenylsulfanylpropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-diazo-3-phenylsulfanylpropan-2-one?
The IUPAC name of 1-diazo-3-phenylsulfanylpropan-2-one (CID 71358018) is 1-diazo-3-phenylsulfanylpropan-2-one.
What is the SMILES notation for 1-diazo-3-phenylsulfanylpropan-2-one?
The canonical SMILES for 1-diazo-3-phenylsulfanylpropan-2-one is [N-]=[N+]=CC(=O)CSc1ccccc1.
What is the InChIKey of 1-diazo-3-phenylsulfanylpropan-2-one?
The InChIKey is UOYAYCMOWOSYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c10-11-6-8(12)7-13-9-4-2-1-3-5-9/h1-6H,7H2.
What are the key properties of 1-diazo-3-phenylsulfanylpropan-2-one?
1-diazo-3-phenylsulfanylpropan-2-one has a molecular weight of 192.24 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-3-phenylsulfanylpropan-2-one is sourced from PubChem (CID 71358018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).