methyl 6-[[methylsulfanyl(sulfanyl)methoxy]methyl]pyridine-2-carboxylate

C10H13NO3S2 — CID 175489350

IUPACmethyl 6-[[methylsulfanyl(sulfanyl)methoxy]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(COC(S)SC)n1
InChIInChI=1S/C10H13NO3S2/c1-13-9(12)8-5-3-4-7(11-8)6-14-10(15)16-2/h3-5,10,15H,6H2,1-2H3
InChIKeyVZTGSQJNBCGXRZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.96
Rot. Bonds5

About methyl 6-[[methylsulfanyl(sulfanyl)methoxy]methyl]pyridine-2-carboxylate

methyl 6-[[methylsulfanyl(sulfanyl)methoxy]methyl]pyridine-2-carboxylate (PubChem CID 175489350) has the molecular formula C10H13NO3S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 6-[[methylsulfanyl(sulfanyl)methoxy]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[methylsulfanyl(sulfanyl)methoxy]methyl]pyridine-2-carboxylate
PubChem CID175489350
Molecular FormulaC10H13NO3S2
Molecular Weight259.35 g/mol
Exact Mass259.03
IUPAC Namemethyl 6-[[methylsulfanyl(sulfanyl)methoxy]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(COC(S)SC)n1
InChIInChI=1S/C10H13NO3S2/c1-13-9(12)8-5-3-4-7(11-8)6-14-10(15)16-2/h3-5,10,15H,6H2,1-2H3
InChIKeyVZTGSQJNBCGXRZ-UHFFFAOYSA-N
XLogP1.96
TPSA48.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(methoxymethyl)pyridine-2-carboxylate
CID 58850086
methyl 6-(iodomethyl)pyridine-2-carboxylate
CID 66524325
methyl 6-[(2-formyl-3-hydroxyphenoxy)methyl]pyridine-2-carboxylate
CID 139513796
methyl 6-ethylpyridine-2-carboxylate;propane
CID 142320367
methyl 6-(2-hydroxyethyl)pyridine-2-carboxylate
CID 55267203
methyl 6-(methylsulfanylmethylsulfanylmethyl)pyridine-2-carboxylate
CID 175489216
1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate
CID 161351278
methyl 6-[[2-[(6-methyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate
CID 170119871
methyl 6-[(4-butylphenoxy)methyl]pyridine-2-carboxylate
CID 143472467
1-methoxypropane;methyl 6-[(4-ethylphenoxy)methyl]pyridine-2-carboxylate
CID 143474444
methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903901
methyl 6-[[4-chloro-2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate
CID 155153757

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[methylsulfanyl(sulfanyl)methoxy]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[methylsulfanyl(sulfanyl)methoxy]methyl]pyridine-2-carboxylate (CID 175489350) is methyl 6-[[methylsulfanyl(sulfanyl)methoxy]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[methylsulfanyl(sulfanyl)methoxy]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[methylsulfanyl(sulfanyl)methoxy]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(COC(S)SC)n1.
What is the InChIKey of methyl 6-[[methylsulfanyl(sulfanyl)methoxy]methyl]pyridine-2-carboxylate?
The InChIKey is VZTGSQJNBCGXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S2/c1-13-9(12)8-5-3-4-7(11-8)6-14-10(15)16-2/h3-5,10,15H,6H2,1-2H3.
What are the key properties of methyl 6-[[methylsulfanyl(sulfanyl)methoxy]methyl]pyridine-2-carboxylate?
methyl 6-[[methylsulfanyl(sulfanyl)methoxy]methyl]pyridine-2-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[methylsulfanyl(sulfanyl)methoxy]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 175489350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).