methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate

C28H22Cl6N4O6S2 — CID 159245565

IUPACmethyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1CS(=O)(=O)Cc1c(Cl)cnc(Cl)c1Cl.COC(=O)c1ncccc1CSCc1c(Cl)cnc(Cl)c1Cl
InChIInChI=1S/C14H11Cl3N2O4S.C14H11Cl3N2O2S/c1-23-14(20)12-8(3-2-4-18-12)6-24(21,22)7-9-10(15)5-19-13(17)11(9)16;1-21-14(20)12-8(3-2-4-18-12)6-22-7-9-10(15)5-19-13(17)11(9)16/h2-5H,6-7H2,1H3;2-5H,6-7H2,1H3
InChIKeyKUQGRZFSVJMHMF-UHFFFAOYSA-N
MW787.36 g/mol
LogP8.00
Rot. Bonds10

About methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate

methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate (PubChem CID 159245565) has the molecular formula C28H22Cl6N4O6S2 and a molecular weight of 787.36 g/mol. Its IUPAC name is methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate
PubChem CID159245565
Molecular FormulaC28H22Cl6N4O6S2
Molecular Weight787.36 g/mol
Exact Mass783.91
IUPAC Namemethyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1CS(=O)(=O)Cc1c(Cl)cnc(Cl)c1Cl.COC(=O)c1ncccc1CSCc1c(Cl)cnc(Cl)c1Cl
InChIInChI=1S/C14H11Cl3N2O4S.C14H11Cl3N2O2S/c1-23-14(20)12-8(3-2-4-18-12)6-24(21,22)7-9-10(15)5-19-13(17)11(9)16;1-21-14(20)12-8(3-2-4-18-12)6-22-7-9-10(15)5-19-13(17)11(9)16/h2-5H,6-7H2,1H3;2-5H,6-7H2,1H3
InChIKeyKUQGRZFSVJMHMF-UHFFFAOYSA-N
XLogP8.00
TPSA138.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.36
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate (CID 159245565) is methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate is COC(=O)c1ncccc1CS(=O)(=O)Cc1c(Cl)cnc(Cl)c1Cl.COC(=O)c1ncccc1CSCc1c(Cl)cnc(Cl)c1Cl.
What is the InChIKey of methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate?
The InChIKey is KUQGRZFSVJMHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O4S.C14H11Cl3N2O2S/c1-23-14(20)12-8(3-2-4-18-12)6-24(21,22)7-9-10(15)5-19-13(17)11(9)16;1-21-14(20)12-8(3-2-4-18-12)6-22-7-9-10(15)5-19-13(17)11(9)16/h2-5H,6-7H2,1H3;2-5H,6-7H2,1H3.
What are the key properties of methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate?
methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate has a molecular weight of 787.36 g/mol, XLogP of 8.00, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfonylmethyl]pyridine-2-carboxylate is sourced from PubChem (CID 159245565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).