2-[(2-hexyl-1,3-dithian-2-yl)sulfanyl]pyridine

C15H23NS3 — CID 86260389

IUPAC2-[(2-hexyl-1,3-dithian-2-yl)sulfanyl]pyridine
SMILESCCCCCCC1(Sc2ccccn2)SCCCS1
InChIInChI=1S/C15H23NS3/c1-2-3-4-6-10-15(17-12-8-13-18-15)19-14-9-5-7-11-16-14/h5,7,9,11H,2-4,6,8,10,12-13H2,1H3
InChIKeyNRUHKTLPYBZYLO-UHFFFAOYSA-N
MW313.56 g/mol
LogP5.67
Rot. Bonds7

About 2-[(2-hexyl-1,3-dithian-2-yl)sulfanyl]pyridine

2-[(2-hexyl-1,3-dithian-2-yl)sulfanyl]pyridine (PubChem CID 86260389) has the molecular formula C15H23NS3 and a molecular weight of 313.56 g/mol. Its IUPAC name is 2-[(2-hexyl-1,3-dithian-2-yl)sulfanyl]pyridine.

Molecular Properties

Compound Name2-[(2-hexyl-1,3-dithian-2-yl)sulfanyl]pyridine
PubChem CID86260389
Molecular FormulaC15H23NS3
Molecular Weight313.56 g/mol
Exact Mass313.10
IUPAC Name2-[(2-hexyl-1,3-dithian-2-yl)sulfanyl]pyridine
SMILESCCCCCCC1(Sc2ccccn2)SCCCS1
InChIInChI=1S/C15H23NS3/c1-2-3-4-6-10-15(17-12-8-13-18-15)19-14-9-5-7-11-16-14/h5,7,9,11H,2-4,6,8,10,12-13H2,1H3
InChIKeyNRUHKTLPYBZYLO-UHFFFAOYSA-N
XLogP5.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.56
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hexyl-1,3-dithian-2-yl)sulfanyl]pyridine?
The IUPAC name of 2-[(2-hexyl-1,3-dithian-2-yl)sulfanyl]pyridine (CID 86260389) is 2-[(2-hexyl-1,3-dithian-2-yl)sulfanyl]pyridine.
What is the SMILES notation for 2-[(2-hexyl-1,3-dithian-2-yl)sulfanyl]pyridine?
The canonical SMILES for 2-[(2-hexyl-1,3-dithian-2-yl)sulfanyl]pyridine is CCCCCCC1(Sc2ccccn2)SCCCS1.
What is the InChIKey of 2-[(2-hexyl-1,3-dithian-2-yl)sulfanyl]pyridine?
The InChIKey is NRUHKTLPYBZYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS3/c1-2-3-4-6-10-15(17-12-8-13-18-15)19-14-9-5-7-11-16-14/h5,7,9,11H,2-4,6,8,10,12-13H2,1H3.
What are the key properties of 2-[(2-hexyl-1,3-dithian-2-yl)sulfanyl]pyridine?
2-[(2-hexyl-1,3-dithian-2-yl)sulfanyl]pyridine has a molecular weight of 313.56 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hexyl-1,3-dithian-2-yl)sulfanyl]pyridine is sourced from PubChem (CID 86260389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).