N-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide

C9H9Cl3N2O2S — CID 13471203

IUPACN-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide
SMILESCC(=O)NC(Sc1cccc[n+]1[O-])C(Cl)(Cl)Cl
InChIInChI=1S/C9H9Cl3N2O2S/c1-6(15)13-8(9(10,11)12)17-7-4-2-3-5-14(7)16/h2-5,8H,1H3,(H,13,15)
InChIKeyORYXDSIWFITZTM-UHFFFAOYSA-N
MW315.61 g/mol
LogP2.24
Rot. Bonds3

About N-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide

N-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide (PubChem CID 13471203) has the molecular formula C9H9Cl3N2O2S and a molecular weight of 315.61 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide
PubChem CID13471203
Molecular FormulaC9H9Cl3N2O2S
Molecular Weight315.61 g/mol
Exact Mass313.95
IUPAC NameN-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide
SMILESCC(=O)NC(Sc1cccc[n+]1[O-])C(Cl)(Cl)Cl
InChIInChI=1S/C9H9Cl3N2O2S/c1-6(15)13-8(9(10,11)12)17-7-4-2-3-5-14(7)16/h2-5,8H,1H3,(H,13,15)
InChIKeyORYXDSIWFITZTM-UHFFFAOYSA-N
XLogP2.24
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.61
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 130611617
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(2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
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CID 88738121
lithium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate
CID 88736810
N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 46515590
(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795576
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 95582151
(2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 27429407
N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 47144603
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide?
The IUPAC name of N-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide (CID 13471203) is N-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide is CC(=O)NC(Sc1cccc[n+]1[O-])C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide?
The InChIKey is ORYXDSIWFITZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3N2O2S/c1-6(15)13-8(9(10,11)12)17-7-4-2-3-5-14(7)16/h2-5,8H,1H3,(H,13,15).
What are the key properties of N-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide?
N-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide has a molecular weight of 315.61 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide is sourced from PubChem (CID 13471203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).