1-[3-(disulfanyl)-2-pyridinyl]propan-1-one

C8H9NOS2 — CID 174395163

IUPAC1-[3-(disulfanyl)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ncccc1SS
InChIInChI=1S/C8H9NOS2/c1-2-6(10)8-7(12-11)4-3-5-9-8/h3-5,11H,2H2,1H3
InChIKeyBLHLVFICAXHXPP-UHFFFAOYSA-N
MW199.30 g/mol
LogP2.61
Rot. Bonds3

About 1-[3-(disulfanyl)-2-pyridinyl]propan-1-one

1-[3-(disulfanyl)-2-pyridinyl]propan-1-one (PubChem CID 174395163) has the molecular formula C8H9NOS2 and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-[3-(disulfanyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(disulfanyl)-2-pyridinyl]propan-1-one
PubChem CID174395163
Molecular FormulaC8H9NOS2
Molecular Weight199.30 g/mol
Exact Mass199.01
IUPAC Name1-[3-(disulfanyl)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ncccc1SS
InChIInChI=1S/C8H9NOS2/c1-2-6(10)8-7(12-11)4-3-5-9-8/h3-5,11H,2H2,1H3
InChIKeyBLHLVFICAXHXPP-UHFFFAOYSA-N
XLogP2.61
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylsulfanyl-2-pyridinyl)propan-1-one
CID 129177668
1-(3-chloro-2-pyridinyl)propan-1-one
CID 67986834
1-(3-ethyl-2-pyridinyl)-2-methylpropan-1-one
CID 82730826
1-(2-methyl-3-pyridinyl)propan-1-one
CID 67478266
N-[2-(dimethylamino)ethyl]-2-propanoylpyridine-3-carboxamide
CID 143839952
carbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one
CID 159590266
2-ethyl-1-(3-ethyl-2-pyridinyl)butan-1-one
CID 82730694
N-[1-(dimethylamino)propan-2-yl]-3-propanoylpyridine-2-carboxamide
CID 143839961
1-(1,10-phenanthrolin-2-yl)propan-1-one
CID 71741494
1-[2-(methyldisulfanyl)phenyl]propan-1-one
CID 174805694
butane;ethane;1-pyridin-2-ylpropan-1-one
CID 144892300
acetic acid;3-ethylpyridine-2-carboxylic acid
CID 118035690

Frequently Asked Questions

What is the IUPAC name of 1-[3-(disulfanyl)-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[3-(disulfanyl)-2-pyridinyl]propan-1-one (CID 174395163) is 1-[3-(disulfanyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[3-(disulfanyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[3-(disulfanyl)-2-pyridinyl]propan-1-one is CCC(=O)c1ncccc1SS.
What is the InChIKey of 1-[3-(disulfanyl)-2-pyridinyl]propan-1-one?
The InChIKey is BLHLVFICAXHXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS2/c1-2-6(10)8-7(12-11)4-3-5-9-8/h3-5,11H,2H2,1H3.
What are the key properties of 1-[3-(disulfanyl)-2-pyridinyl]propan-1-one?
1-[3-(disulfanyl)-2-pyridinyl]propan-1-one has a molecular weight of 199.30 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(disulfanyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 174395163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).