4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine

C18H20N2S4 — CID 87856609

IUPAC4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine
SMILESc1cc(C2CCCSS2)cc(-c2cc(C3CCCSS3)ccn2)n1
InChIInChI=1S/C18H20N2S4/c1-3-17(23-21-9-1)13-5-7-19-15(11-13)16-12-14(6-8-20-16)18-4-2-10-22-24-18/h5-8,11-12,17-18H,1-4,9-10H2
InChIKeySLDWYZQUHHGVNV-UHFFFAOYSA-N
MW392.64 g/mol
LogP6.58
Rot. Bonds3

About 4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine

4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine (PubChem CID 87856609) has the molecular formula C18H20N2S4 and a molecular weight of 392.64 g/mol. Its IUPAC name is 4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine.

Molecular Properties

Compound Name4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine
PubChem CID87856609
Molecular FormulaC18H20N2S4
Molecular Weight392.64 g/mol
Exact Mass392.05
IUPAC Name4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine
SMILESc1cc(C2CCCSS2)cc(-c2cc(C3CCCSS3)ccn2)n1
InChIInChI=1S/C18H20N2S4/c1-3-17(23-21-9-1)13-5-7-19-15(11-13)16-12-14(6-8-20-16)18-4-2-10-22-24-18/h5-8,11-12,17-18H,1-4,9-10H2
InChIKeySLDWYZQUHHGVNV-UHFFFAOYSA-N
XLogP6.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.64
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine?
The IUPAC name of 4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine (CID 87856609) is 4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine.
What is the SMILES notation for 4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine?
The canonical SMILES for 4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine is c1cc(C2CCCSS2)cc(-c2cc(C3CCCSS3)ccn2)n1.
What is the InChIKey of 4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine?
The InChIKey is SLDWYZQUHHGVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S4/c1-3-17(23-21-9-1)13-5-7-19-15(11-13)16-12-14(6-8-20-16)18-4-2-10-22-24-18/h5-8,11-12,17-18H,1-4,9-10H2.
What are the key properties of 4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine?
4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine has a molecular weight of 392.64 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dithian-3-yl)-2-[4-(dithian-3-yl)-2-pyridinyl]pyridine is sourced from PubChem (CID 87856609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).