2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone

C10H13NOS3 — CID 10355220

IUPAC2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone
SMILESCSC(SC)(SC)C(=O)c1cccnc1
InChIInChI=1S/C10H13NOS3/c1-13-10(14-2,15-3)9(12)8-5-4-6-11-7-8/h4-7H,1-3H3
InChIKeyOTQSPJHNXJNBDI-UHFFFAOYSA-N
MW259.42 g/mol
LogP3.01
Rot. Bonds5

About 2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone

2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone (PubChem CID 10355220) has the molecular formula C10H13NOS3 and a molecular weight of 259.42 g/mol. Its IUPAC name is 2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone.

Molecular Properties

Compound Name2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone
PubChem CID10355220
Molecular FormulaC10H13NOS3
Molecular Weight259.42 g/mol
Exact Mass259.02
IUPAC Name2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone
SMILESCSC(SC)(SC)C(=O)c1cccnc1
InChIInChI=1S/C10H13NOS3/c1-13-10(14-2,15-3)9(12)8-5-4-6-11-7-8/h4-7H,1-3H3
InChIKeyOTQSPJHNXJNBDI-UHFFFAOYSA-N
XLogP3.01
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

nickel;pyridine-3-carboxylic acid
CID 174049937
methylsulfanyl pyridine-3-carboxylate
CID 143338769
3,3,3-trifluoro-2,2-dimethyl-1-pyridin-3-ylpropan-1-one
CID 174395736
CID 157283677
CID 157283677
calcium;hydride;pyridine-3-carboxylic acid
CID 173013176
1-pyridin-3-ylethanone;hydrochloride
CID 69233376
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
iodoethane;pyridine-3-carboxylic acid
CID 158495952
2-amino-2-methyl-1-pyridin-3-ylpentan-1-one
CID 116557032
2-amino-3-methylsulfanyl-1-pyridin-3-ylprop-2-en-1-one
CID 174924357
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
CID 131854915
CID 131854915

Frequently Asked Questions

What is the IUPAC name of 2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone?
The IUPAC name of 2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone (CID 10355220) is 2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone.
What is the SMILES notation for 2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone?
The canonical SMILES for 2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone is CSC(SC)(SC)C(=O)c1cccnc1.
What is the InChIKey of 2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone?
The InChIKey is OTQSPJHNXJNBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS3/c1-13-10(14-2,15-3)9(12)8-5-4-6-11-7-8/h4-7H,1-3H3.
What are the key properties of 2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone?
2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone has a molecular weight of 259.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone is sourced from PubChem (CID 10355220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).