2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide

C16H18N2O2S — CID 2342408

IUPAC2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
SMILESO=C(CSc1cccc[n+]1[O-])NCCCc1ccccc1
InChIInChI=1S/C16H18N2O2S/c19-15(13-21-16-10-4-5-12-18(16)20)17-11-6-9-14-7-2-1-3-8-14/h1-5,7-8,10,12H,6,9,11,13H2,(H,17,19)
InChIKeyPFXSSALDFCJEMJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.16
Rot. Bonds7

About 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide (PubChem CID 2342408) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
PubChem CID2342408
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
SMILESO=C(CSc1cccc[n+]1[O-])NCCCc1ccccc1
InChIInChI=1S/C16H18N2O2S/c19-15(13-21-16-10-4-5-12-18(16)20)17-11-6-9-14-7-2-1-3-8-14/h1-5,7-8,10,12H,6,9,11,13H2,(H,17,19)
InChIKeyPFXSSALDFCJEMJ-UHFFFAOYSA-N
XLogP2.16
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide (CID 2342408) is 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide is O=C(CSc1cccc[n+]1[O-])NCCCc1ccccc1.
What is the InChIKey of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide?
The InChIKey is PFXSSALDFCJEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-15(13-21-16-10-4-5-12-18(16)20)17-11-6-9-14-7-2-1-3-8-14/h1-5,7-8,10,12H,6,9,11,13H2,(H,17,19).
What are the key properties of 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide?
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide has a molecular weight of 302.40 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 2342408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).