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

C18H19NOS2 — CID 171356424

IUPAC4-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine
SMILESc1cc(C2CCc3cc(C4SCCCS4)ccc3O2)ccn1
InChIInChI=1S/C18H19NOS2/c1-10-21-18(22-11-1)15-3-5-17-14(12-15)2-4-16(20-17)13-6-8-19-9-7-13/h3,5-9,12,16,18H,1-2,4,10-11H2
InChIKeyXEIPCEZNFLBKDQ-UHFFFAOYSA-N
MW329.49 g/mol
LogP5.02
Rot. Bonds2

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

4-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine (PubChem CID 171356424) has the molecular formula C18H19NOS2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 4-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine.

Molecular Properties

Compound Name4-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine
PubChem CID171356424
Molecular FormulaC18H19NOS2
Molecular Weight329.49 g/mol
Exact Mass329.09
IUPAC Name4-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine
SMILESc1cc(C2CCc3cc(C4SCCCS4)ccc3O2)ccn1
InChIInChI=1S/C18H19NOS2/c1-10-21-18(22-11-1)15-3-5-17-14(12-15)2-4-16(20-17)13-6-8-19-9-7-13/h3,5-9,12,16,18H,1-2,4,10-11H2
InChIKeyXEIPCEZNFLBKDQ-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 4-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine?
The IUPAC name of 4-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine (CID 171356424) is 4-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine.
What is the SMILES notation for 4-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine?
The canonical SMILES for 4-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine is c1cc(C2CCc3cc(C4SCCCS4)ccc3O2)ccn1.
What is the InChIKey of 4-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine?
The InChIKey is XEIPCEZNFLBKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS2/c1-10-21-18(22-11-1)15-3-5-17-14(12-15)2-4-16(20-17)13-6-8-19-9-7-13/h3,5-9,12,16,18H,1-2,4,10-11H2.
What are the key properties of 4-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine?
4-[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 4-[6-(1,3-dithian-2-yl)-3,4-dihydro-2H-chromen-2-yl]pyridine is sourced from PubChem (CID 171356424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).