(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone

C19H15NO2S — CID 8605349

IUPAC(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone
SMILESO=C(c1ccccc1)[C@@H](Sc1cccc[n+]1[O-])c1ccccc1
InChIInChI=1S/C19H15NO2S/c21-18(15-9-3-1-4-10-15)19(16-11-5-2-6-12-16)23-17-13-7-8-14-20(17)22/h1-14,19H/t19-/m0/s1
InChIKeyOAWFHCHLHOLEMK-IBGZPJMESA-N
MW321.40 g/mol
LogP4.04
Rot. Bonds5

About (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone

(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone (PubChem CID 8605349) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone.

Molecular Properties

Compound Name(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone
PubChem CID8605349
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone
SMILESO=C(c1ccccc1)[C@@H](Sc1cccc[n+]1[O-])c1ccccc1
InChIInChI=1S/C19H15NO2S/c21-18(15-9-3-1-4-10-15)19(16-11-5-2-6-12-16)23-17-13-7-8-14-20(17)22/h1-14,19H/t19-/m0/s1
InChIKeyOAWFHCHLHOLEMK-IBGZPJMESA-N
XLogP4.04
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
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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Related Compounds

3-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-2-one
CID 130611617
2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid
CID 139068181
2-(4-chlorophenyl)sulfanyl-1,2-diphenylethanone
CID 2797592
N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413905
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
CID 40647144
2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone
CID 152509130
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 51183749
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 95568485
4-methyl-2-[(1S)-2-oxo-1,2-diphenylethyl]sulfanyl-1H-pyrimidin-6-one
CID 135585315
N-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide
CID 13471203
(2S)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1,2-diphenylethanone
CID 40951262
lithium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate
CID 88736810

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone?
The IUPAC name of (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone (CID 8605349) is (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone.
What is the SMILES notation for (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone?
The canonical SMILES for (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone is O=C(c1ccccc1)[C@@H](Sc1cccc[n+]1[O-])c1ccccc1.
What is the InChIKey of (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone?
The InChIKey is OAWFHCHLHOLEMK-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15NO2S/c21-18(15-9-3-1-4-10-15)19(16-11-5-2-6-12-16)23-17-13-7-8-14-20(17)22/h1-14,19H/t19-/m0/s1.
What are the key properties of (2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone?
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone has a molecular weight of 321.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 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-1,2-diphenylethanone is sourced from PubChem (CID 8605349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).