methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate

C14H13NO3S — CID 47095493

IUPACmethyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2cccc[n+]2[O-])c1
InChIInChI=1S/C14H13NO3S/c1-18-14(16)12-6-4-5-11(9-12)10-19-13-7-2-3-8-15(13)17/h2-9H,10H2,1H3
InChIKeyBNRUODXPUCHKNC-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.40
Rot. Bonds4

About methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate

methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate (PubChem CID 47095493) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate
PubChem CID47095493
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Namemethyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2cccc[n+]2[O-])c1
InChIInChI=1S/C14H13NO3S/c1-18-14(16)12-6-4-5-11(9-12)10-19-13-7-2-3-8-15(13)17/h2-9H,10H2,1H3
InChIKeyBNRUODXPUCHKNC-UHFFFAOYSA-N
XLogP2.40
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 8564349
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate
CID 79143786
methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
CID 2780639
methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
CID 79827002
methyl 3-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzoate
CID 79133291
methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate
CID 51140562
methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 51141111
methyl 3-propylbenzoate
CID 12861009
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-(2-aminoethyl)benzoate
CID 10511548
sodium (3-methoxycarbonylphenyl)methanesulfonate
CID 112705013
5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid
CID 117097914

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate (CID 47095493) is methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2cccc[n+]2[O-])c1.
What is the InChIKey of methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate?
The InChIKey is BNRUODXPUCHKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-18-14(16)12-6-4-5-11(9-12)10-19-13-7-2-3-8-15(13)17/h2-9H,10H2,1H3.
What are the key properties of methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate?
methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate has a molecular weight of 275.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 47095493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).