carbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one

C14H16F3NO4S — CID 159590266

IUPACcarbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one
SMILESCCSc1cccnc1C(=O)CC(O)(CC)C(F)(F)F.O=C=O
InChIInChI=1S/C13H16F3NO2S.CO2/c1-3-12(19,13(14,15)16)8-9(18)11-10(20-4-2)6-5-7-17-11;2-1-3/h5-7,19H,3-4,8H2,1-2H3;
InChIKeyMKDKKZNBNXCNJA-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.89
Rot. Bonds6

About carbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one

carbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one (PubChem CID 159590266) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is carbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one.

Molecular Properties

Compound Namecarbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one
PubChem CID159590266
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Namecarbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one
SMILESCCSc1cccnc1C(=O)CC(O)(CC)C(F)(F)F.O=C=O
InChIInChI=1S/C13H16F3NO2S.CO2/c1-3-12(19,13(14,15)16)8-9(18)11-10(20-4-2)6-5-7-17-11;2-1-3/h5-7,19H,3-4,8H2,1-2H3;
InChIKeyMKDKKZNBNXCNJA-UHFFFAOYSA-N
XLogP2.89
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze carbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(3-ethylsulfanyl-2-pyridinyl)propan-1-one
CID 129177668
3-ethylsulfanyl-N-methyl-N-[5-(trifluoromethylsulfanyl)-2-pyridinyl]pyridine-2-carboxamide
CID 118113343
N-[5-(1,1-difluoroethyl)-2-pyridinyl]-3-ethylsulfanyl-N-methylpyridine-2-carboxamide
CID 118216707
1-[3-(disulfanyl)-2-pyridinyl]propan-1-one
CID 174395163
2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)pyrimidine
CID 130471642
2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid
CID 150601474
ethane;3-ethylsulfanyl-2-methylpyridine
CID 142913740
1-(3-ethylsulfanyl-2-pyridinyl)ethanol
CID 145375524
[2-(1-cyanocyclopropyl)phenyl] 3-ethylsulfanylpyridine-2-carboxylate
CID 175586936
N-methyl-3-prop-2-enylsulfanylpyridine-2-carboxamide
CID 175395068
1-(3-ethyl-2-pyridinyl)-5,5,5-trifluoropentan-1-one
CID 82729556
3-amino-N-(2-hydroxy-2-methylbutyl)pyridine-2-carboxamide
CID 104742439

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one?
The IUPAC name of carbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one (CID 159590266) is carbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one.
What is the SMILES notation for carbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one?
The canonical SMILES for carbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one is CCSc1cccnc1C(=O)CC(O)(CC)C(F)(F)F.O=C=O.
What is the InChIKey of carbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one?
The InChIKey is MKDKKZNBNXCNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S.CO2/c1-3-12(19,13(14,15)16)8-9(18)11-10(20-4-2)6-5-7-17-11;2-1-3/h5-7,19H,3-4,8H2,1-2H3;.
What are the key properties of carbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one?
carbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one has a molecular weight of 351.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-(3-ethylsulfanyl-2-pyridinyl)-3-hydroxy-3-(trifluoromethyl)pentan-1-one is sourced from PubChem (CID 159590266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).