1-diazo-3-pyridin-2-ylsulfanylpropan-2-one

C8H7N3OS — CID 85092639

IUPAC1-diazo-3-pyridin-2-ylsulfanylpropan-2-one
SMILES[N-]=[N+]=CC(=O)CSc1ccccn1
InChIInChI=1S/C8H7N3OS/c9-11-5-7(12)6-13-8-3-1-2-4-10-8/h1-5H,6H2
InChIKeyBUXKRDHNXUFBTO-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.04
Rot. Bonds4

About 1-diazo-3-pyridin-2-ylsulfanylpropan-2-one

1-diazo-3-pyridin-2-ylsulfanylpropan-2-one (PubChem CID 85092639) has the molecular formula C8H7N3OS and a molecular weight of 193.23 g/mol. Its IUPAC name is 1-diazo-3-pyridin-2-ylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-diazo-3-pyridin-2-ylsulfanylpropan-2-one
PubChem CID85092639
Molecular FormulaC8H7N3OS
Molecular Weight193.23 g/mol
Exact Mass193.03
IUPAC Name1-diazo-3-pyridin-2-ylsulfanylpropan-2-one
SMILES[N-]=[N+]=CC(=O)CSc1ccccn1
InChIInChI=1S/C8H7N3OS/c9-11-5-7(12)6-13-8-3-1-2-4-10-8/h1-5H,6H2
InChIKeyBUXKRDHNXUFBTO-UHFFFAOYSA-N
XLogP1.04
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(Pyridin-2-ylsulfanyl)-acetic acid
CID 654661
2-Phenylthiopyridine
CID 817760
Pyridine, 2-(methylthio)-
CID 29076
2-((Carboxymethyl)sulfanyl)-1-pyridiniumolate
CID 2063326
3-(Pyridin-2-ylsulfanyl)propanoic acid
CID 2767905
Pyridine, 3-(methylthio)-
CID 140425
(4-Pyridylthio)acetic acid
CID 82574
N-cyclopentyl-2-pyridin-2-ylsulfanylacetamide
CID 2303967
1-(Azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2342507
Ethyl 2-(pyridin-2-ylthio)acetate
CID 6464675
2-Pyridinyl thiocyanate
CID 75835
2-{[5-(Trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
CID 706722

Frequently Asked Questions

What is the IUPAC name of 1-diazo-3-pyridin-2-ylsulfanylpropan-2-one?
The IUPAC name of 1-diazo-3-pyridin-2-ylsulfanylpropan-2-one (CID 85092639) is 1-diazo-3-pyridin-2-ylsulfanylpropan-2-one.
What is the SMILES notation for 1-diazo-3-pyridin-2-ylsulfanylpropan-2-one?
The canonical SMILES for 1-diazo-3-pyridin-2-ylsulfanylpropan-2-one is [N-]=[N+]=CC(=O)CSc1ccccn1.
What is the InChIKey of 1-diazo-3-pyridin-2-ylsulfanylpropan-2-one?
The InChIKey is BUXKRDHNXUFBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS/c9-11-5-7(12)6-13-8-3-1-2-4-10-8/h1-5H,6H2.
What are the key properties of 1-diazo-3-pyridin-2-ylsulfanylpropan-2-one?
1-diazo-3-pyridin-2-ylsulfanylpropan-2-one has a molecular weight of 193.23 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-3-pyridin-2-ylsulfanylpropan-2-one is sourced from PubChem (CID 85092639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).