4-[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]pyridine

C16H10N2S4 — CID 101432389

IUPAC4-[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]pyridine
SMILESC1=C(c2ccncc2)S/C(=C2\SC=C(c3ccncc3)S2)S1
InChIInChI=1S/C16H10N2S4/c1-5-17-6-2-11(1)13-9-19-15(21-13)16-20-10-14(22-16)12-3-7-18-8-4-12/h1-10H/b16-15+
InChIKeyBZPIMDIHZGAPQE-FOCLMDBBSA-N
MW358.54 g/mol
LogP5.86
Rot. Bonds2

About 4-[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]pyridine

4-[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]pyridine (PubChem CID 101432389) has the molecular formula C16H10N2S4 and a molecular weight of 358.54 g/mol. Its IUPAC name is 4-[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]pyridine.

Molecular Properties

Compound Name4-[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]pyridine
PubChem CID101432389
Molecular FormulaC16H10N2S4
Molecular Weight358.54 g/mol
Exact Mass357.97
IUPAC Name4-[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]pyridine
SMILESC1=C(c2ccncc2)S/C(=C2\SC=C(c3ccncc3)S2)S1
InChIInChI=1S/C16H10N2S4/c1-5-17-6-2-11(1)13-9-19-15(21-13)16-20-10-14(22-16)12-3-7-18-8-4-12/h1-10H/b16-15+
InChIKeyBZPIMDIHZGAPQE-FOCLMDBBSA-N
XLogP5.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.54
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]pyridine?
The IUPAC name of 4-[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]pyridine (CID 101432389) is 4-[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]pyridine.
What is the SMILES notation for 4-[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]pyridine?
The canonical SMILES for 4-[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]pyridine is C1=C(c2ccncc2)S/C(=C2\SC=C(c3ccncc3)S2)S1.
What is the InChIKey of 4-[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]pyridine?
The InChIKey is BZPIMDIHZGAPQE-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H10N2S4/c1-5-17-6-2-11(1)13-9-19-15(21-13)16-20-10-14(22-16)12-3-7-18-8-4-12/h1-10H/b16-15+.
What are the key properties of 4-[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]pyridine?
4-[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]pyridine has a molecular weight of 358.54 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]pyridine is sourced from PubChem (CID 101432389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).