(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C10H11F3N2O2S — CID 95582151

IUPAC(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Sc1cccc[n+]1[O-])C(=O)NCC(F)(F)F
InChIInChI=1S/C10H11F3N2O2S/c1-7(9(16)14-6-10(11,12)13)18-8-4-2-3-5-15(8)17/h2-5,7H,6H2,1H3,(H,14,16)/t7-/m0/s1
InChIKeyHPFWUDCTBFYDNB-ZETCQYMHSA-N
MW280.27 g/mol
LogP1.48
Rot. Bonds4

About (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 95582151) has the molecular formula C10H11F3N2O2S and a molecular weight of 280.27 g/mol. Its IUPAC name is (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID95582151
Molecular FormulaC10H11F3N2O2S
Molecular Weight280.27 g/mol
Exact Mass280.05
IUPAC Name(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Sc1cccc[n+]1[O-])C(=O)NCC(F)(F)F
InChIInChI=1S/C10H11F3N2O2S/c1-7(9(16)14-6-10(11,12)13)18-8-4-2-3-5-15(8)17/h2-5,7H,6H2,1H3,(H,14,16)/t7-/m0/s1
InChIKeyHPFWUDCTBFYDNB-ZETCQYMHSA-N
XLogP1.48
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 95582151) is (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Sc1cccc[n+]1[O-])C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is HPFWUDCTBFYDNB-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11F3N2O2S/c1-7(9(16)14-6-10(11,12)13)18-8-4-2-3-5-15(8)17/h2-5,7H,6H2,1H3,(H,14,16)/t7-/m0/s1.
What are the key properties of (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 280.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 95582151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).