1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C18H20N2O2S — CID 97007551

IUPAC1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESCc1ccccc1[C@H]1CCCN1C(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C18H20N2O2S/c1-14-7-2-3-8-15(14)16-9-6-11-19(16)17(21)13-23-18-10-4-5-12-20(18)22/h2-5,7-8,10,12,16H,6,9,11,13H2,1H3/t16-/m1/s1
InChIKeyOMSUMBUHWMEQPL-MRXNPFEDSA-N
MW328.44 g/mol
LogP3.08
Rot. Bonds4

About 1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 97007551) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID97007551
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESCc1ccccc1[C@H]1CCCN1C(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C18H20N2O2S/c1-14-7-2-3-8-15(14)16-9-6-11-19(16)17(21)13-23-18-10-4-5-12-20(18)22/h2-5,7-8,10,12,16H,6,9,11,13H2,1H3/t16-/m1/s1
InChIKeyOMSUMBUHWMEQPL-MRXNPFEDSA-N
XLogP3.08
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.08
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

1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 94045090
2-(cyclopropylamino)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 54872354
2-(cyclopropylmethylamino)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 60947838
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 99785362
2-(3-fluorophenyl)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 94627618
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 55890314
1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 99582849
(2,4-dihydroxyphenyl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 15942101
(2,4-dihydroxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 25058141
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
3-amino-2,2-dimethyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 115426438
(2S)-2-(2-methylphenyl)-N-phenylpyrrolidine-1-carboxamide
CID 51856075

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 97007551) is 1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is Cc1ccccc1[C@H]1CCCN1C(=O)CSc1cccc[n+]1[O-].
What is the InChIKey of 1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is OMSUMBUHWMEQPL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-14-7-2-3-8-15(14)16-9-6-11-19(16)17(21)13-23-18-10-4-5-12-20(18)22/h2-5,7-8,10,12,16H,6,9,11,13H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 328.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 97007551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).