3-chloro-2,5,6-trifluoro-4-[(2,4,5,6-tetrafluoro-3-pyridinyl)sulfanylmethylsulfanyl]pyridine

C11H2ClF7N2S2 — CID 126709818

IUPAC3-chloro-2,5,6-trifluoro-4-[(2,4,5,6-tetrafluoro-3-pyridinyl)sulfanylmethylsulfanyl]pyridine
SMILESFc1nc(F)c(SCSc2c(F)c(F)nc(F)c2Cl)c(F)c1F
InChIInChI=1S/C11H2ClF7N2S2/c12-2-6(5(15)10(18)20-8(2)16)22-1-23-7-3(13)4(14)9(17)21-11(7)19/h1H2
InChIKeyMBKAWCXWZQBOBE-UHFFFAOYSA-N
MW394.72 g/mol
LogP4.95
Rot. Bonds4

About 3-chloro-2,5,6-trifluoro-4-[(2,4,5,6-tetrafluoro-3-pyridinyl)sulfanylmethylsulfanyl]pyridine

3-chloro-2,5,6-trifluoro-4-[(2,4,5,6-tetrafluoro-3-pyridinyl)sulfanylmethylsulfanyl]pyridine (PubChem CID 126709818) has the molecular formula C11H2ClF7N2S2 and a molecular weight of 394.72 g/mol. Its IUPAC name is 3-chloro-2,5,6-trifluoro-4-[(2,4,5,6-tetrafluoro-3-pyridinyl)sulfanylmethylsulfanyl]pyridine.

Molecular Properties

Compound Name3-chloro-2,5,6-trifluoro-4-[(2,4,5,6-tetrafluoro-3-pyridinyl)sulfanylmethylsulfanyl]pyridine
PubChem CID126709818
Molecular FormulaC11H2ClF7N2S2
Molecular Weight394.72 g/mol
Exact Mass393.92
IUPAC Name3-chloro-2,5,6-trifluoro-4-[(2,4,5,6-tetrafluoro-3-pyridinyl)sulfanylmethylsulfanyl]pyridine
SMILESFc1nc(F)c(SCSc2c(F)c(F)nc(F)c2Cl)c(F)c1F
InChIInChI=1S/C11H2ClF7N2S2/c12-2-6(5(15)10(18)20-8(2)16)22-1-23-7-3(13)4(14)9(17)21-11(7)19/h1H2
InChIKeyMBKAWCXWZQBOBE-UHFFFAOYSA-N
XLogP4.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.72
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,5,6-trifluoro-4-[(2,4,5,6-tetrafluoro-3-pyridinyl)sulfanylmethylsulfanyl]pyridine?
The IUPAC name of 3-chloro-2,5,6-trifluoro-4-[(2,4,5,6-tetrafluoro-3-pyridinyl)sulfanylmethylsulfanyl]pyridine (CID 126709818) is 3-chloro-2,5,6-trifluoro-4-[(2,4,5,6-tetrafluoro-3-pyridinyl)sulfanylmethylsulfanyl]pyridine.
What is the SMILES notation for 3-chloro-2,5,6-trifluoro-4-[(2,4,5,6-tetrafluoro-3-pyridinyl)sulfanylmethylsulfanyl]pyridine?
The canonical SMILES for 3-chloro-2,5,6-trifluoro-4-[(2,4,5,6-tetrafluoro-3-pyridinyl)sulfanylmethylsulfanyl]pyridine is Fc1nc(F)c(SCSc2c(F)c(F)nc(F)c2Cl)c(F)c1F.
What is the InChIKey of 3-chloro-2,5,6-trifluoro-4-[(2,4,5,6-tetrafluoro-3-pyridinyl)sulfanylmethylsulfanyl]pyridine?
The InChIKey is MBKAWCXWZQBOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2ClF7N2S2/c12-2-6(5(15)10(18)20-8(2)16)22-1-23-7-3(13)4(14)9(17)21-11(7)19/h1H2.
What are the key properties of 3-chloro-2,5,6-trifluoro-4-[(2,4,5,6-tetrafluoro-3-pyridinyl)sulfanylmethylsulfanyl]pyridine?
3-chloro-2,5,6-trifluoro-4-[(2,4,5,6-tetrafluoro-3-pyridinyl)sulfanylmethylsulfanyl]pyridine has a molecular weight of 394.72 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,5,6-trifluoro-4-[(2,4,5,6-tetrafluoro-3-pyridinyl)sulfanylmethylsulfanyl]pyridine is sourced from PubChem (CID 126709818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).