3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine

C18H19NOS2 — CID 171348217

IUPAC3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine
SMILESc1cncc(C2CCc3cc(C4SCCCS4)ccc3O2)c1
InChIInChI=1S/C18H19NOS2/c1-3-15(12-19-8-1)17-6-4-13-11-14(5-7-16(13)20-17)18-21-9-2-10-22-18/h1,3,5,7-8,11-12,17-18H,2,4,6,9-10H2
InChIKeyIUJWCZCOYOLBBF-UHFFFAOYSA-N
MW329.49 g/mol
LogP5.02
Rot. Bonds2

About 3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine

3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine (PubChem CID 171348217) has the molecular formula C18H19NOS2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine.

Molecular Properties

Compound Name3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine
PubChem CID171348217
Molecular FormulaC18H19NOS2
Molecular Weight329.49 g/mol
Exact Mass329.09
IUPAC Name3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine
SMILESc1cncc(C2CCc3cc(C4SCCCS4)ccc3O2)c1
InChIInChI=1S/C18H19NOS2/c1-3-15(12-19-8-1)17-6-4-13-11-14(5-7-16(13)20-17)18-21-9-2-10-22-18/h1,3,5,7-8,11-12,17-18H,2,4,6,9-10H2
InChIKeyIUJWCZCOYOLBBF-UHFFFAOYSA-N
XLogP5.02
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine?
The IUPAC name of 3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine (CID 171348217) is 3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine.
What is the SMILES notation for 3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine?
The canonical SMILES for 3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine is c1cncc(C2CCc3cc(C4SCCCS4)ccc3O2)c1.
What is the InChIKey of 3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine?
The InChIKey is IUJWCZCOYOLBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS2/c1-3-15(12-19-8-1)17-6-4-13-11-14(5-7-16(13)20-17)18-21-9-2-10-22-18/h1,3,5,7-8,11-12,17-18H,2,4,6,9-10H2.
What are the key properties of 3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine?
3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine has a molecular weight of 329.49 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine is sourced from PubChem (CID 171348217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).