2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium

C15H17NO2S — CID 47448840

IUPAC2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium
SMILESCc1ccccc1OCCCSc1cccc[n+]1[O-]
InChIInChI=1S/C15H17NO2S/c1-13-7-2-3-8-14(13)18-11-6-12-19-15-9-4-5-10-16(15)17/h2-5,7-10H,6,11-12H2,1H3
InChIKeyAGURNXXWWNYYJU-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.19
Rot. Bonds6

About 2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium

2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium (PubChem CID 47448840) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium
PubChem CID47448840
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium
SMILESCc1ccccc1OCCCSc1cccc[n+]1[O-]
InChIInChI=1S/C15H17NO2S/c1-13-7-2-3-8-14(13)18-11-6-12-19-15-9-4-5-10-16(15)17/h2-5,7-10H,6,11-12H2,1H3
InChIKeyAGURNXXWWNYYJU-UHFFFAOYSA-N
XLogP3.19
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
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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Related Compounds

1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole
CID 47448835
6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20540110
ethane;1-methyl-2-pentoxybenzene
CID 143283195
1-methyl-2-pentadecoxybenzene
CID 154641785
4-(2-methylphenoxy)butane-1-thiol
CID 2063623
2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 60593848
11-(2-methylphenoxy)undecan-1-ol
CID 123672662
1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
CID 54530815
1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium
CID 3109
3-[2-(2-methylphenoxy)ethylsulfanyl]phenol
CID 104590716
1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione
CID 94688559
2-[4-(2-methylphenoxy)butoxy]ethanamine
CID 82352615

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium (CID 47448840) is 2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium is Cc1ccccc1OCCCSc1cccc[n+]1[O-].
What is the InChIKey of 2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium?
The InChIKey is AGURNXXWWNYYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-13-7-2-3-8-14(13)18-11-6-12-19-15-9-4-5-10-16(15)17/h2-5,7-10H,6,11-12H2,1H3.
What are the key properties of 2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium?
2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium has a molecular weight of 275.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylphenoxy)propylsulfanyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 47448840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).