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

C30H25BrCl6N4O5S2 — CID 161126235

IUPACmethyl 3-(bromomethyl)pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;S-[(2,3,5-trichloro-4-pyridinyl)methyl] ethanethioate
SMILESCC(=O)SCc1c(Cl)cnc(Cl)c1Cl.COC(=O)c1ncccc1CBr.COC(=O)c1ncccc1CSCc1c(Cl)cnc(Cl)c1Cl
InChIInChI=1S/C14H11Cl3N2O2S.C8H8BrNO2.C8H6Cl3NOS/c1-21-14(20)12-8(3-2-4-18-12)6-22-7-9-10(15)5-19-13(17)11(9)16;1-12-8(11)7-6(5-9)3-2-4-10-7;1-4(13)14-3-5-6(9)2-12-8(11)7(5)10/h2-5H,6-7H2,1H3;2-4H,5H2,1H3;2H,3H2,1H3
InChIKeyULPBQJQPNXICOW-UHFFFAOYSA-N
MW878.31 g/mol
LogP10.24
Rot. Bonds9

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

methyl 3-(bromomethyl)pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;S-[(2,3,5-trichloro-4-pyridinyl)methyl] ethanethioate (PubChem CID 161126235) has the molecular formula C30H25BrCl6N4O5S2 and a molecular weight of 878.31 g/mol. Its IUPAC name is methyl 3-(bromomethyl)pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;S-[(2,3,5-trichloro-4-pyridinyl)methyl] ethanethioate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;S-[(2,3,5-trichloro-4-pyridinyl)methyl] ethanethioate
PubChem CID161126235
Molecular FormulaC30H25BrCl6N4O5S2
Molecular Weight878.31 g/mol
Exact Mass873.86
IUPAC Namemethyl 3-(bromomethyl)pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;S-[(2,3,5-trichloro-4-pyridinyl)methyl] ethanethioate
SMILESCC(=O)SCc1c(Cl)cnc(Cl)c1Cl.COC(=O)c1ncccc1CBr.COC(=O)c1ncccc1CSCc1c(Cl)cnc(Cl)c1Cl
InChIInChI=1S/C14H11Cl3N2O2S.C8H8BrNO2.C8H6Cl3NOS/c1-21-14(20)12-8(3-2-4-18-12)6-22-7-9-10(15)5-19-13(17)11(9)16;1-12-8(11)7-6(5-9)3-2-4-10-7;1-4(13)14-3-5-6(9)2-12-8(11)7(5)10/h2-5H,6-7H2,1H3;2-4H,5H2,1H3;2H,3H2,1H3
InChIKeyULPBQJQPNXICOW-UHFFFAOYSA-N
XLogP10.24
TPSA121.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.31
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;S-[(2,3,5-trichloro-4-pyridinyl)methyl] ethanethioate?
The IUPAC name of methyl 3-(bromomethyl)pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;S-[(2,3,5-trichloro-4-pyridinyl)methyl] ethanethioate (CID 161126235) is methyl 3-(bromomethyl)pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;S-[(2,3,5-trichloro-4-pyridinyl)methyl] ethanethioate.
What is the SMILES notation for methyl 3-(bromomethyl)pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;S-[(2,3,5-trichloro-4-pyridinyl)methyl] ethanethioate?
The canonical SMILES for methyl 3-(bromomethyl)pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;S-[(2,3,5-trichloro-4-pyridinyl)methyl] ethanethioate is CC(=O)SCc1c(Cl)cnc(Cl)c1Cl.COC(=O)c1ncccc1CBr.COC(=O)c1ncccc1CSCc1c(Cl)cnc(Cl)c1Cl.
What is the InChIKey of methyl 3-(bromomethyl)pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;S-[(2,3,5-trichloro-4-pyridinyl)methyl] ethanethioate?
The InChIKey is ULPBQJQPNXICOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O2S.C8H8BrNO2.C8H6Cl3NOS/c1-21-14(20)12-8(3-2-4-18-12)6-22-7-9-10(15)5-19-13(17)11(9)16;1-12-8(11)7-6(5-9)3-2-4-10-7;1-4(13)14-3-5-6(9)2-12-8(11)7(5)10/h2-5H,6-7H2,1H3;2-4H,5H2,1H3;2H,3H2,1H3.
What are the key properties of methyl 3-(bromomethyl)pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;S-[(2,3,5-trichloro-4-pyridinyl)methyl] ethanethioate?
methyl 3-(bromomethyl)pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;S-[(2,3,5-trichloro-4-pyridinyl)methyl] ethanethioate has a molecular weight of 878.31 g/mol, XLogP of 10.24, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)pyridine-2-carboxylate;methyl 3-[(2,3,5-trichloro-4-pyridinyl)methylsulfanylmethyl]pyridine-2-carboxylate;S-[(2,3,5-trichloro-4-pyridinyl)methyl] ethanethioate is sourced from PubChem (CID 161126235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).