2-pyridin-3-yl-1,3-dithiane 1-oxide

C9H11NOS2 — CID 657899

IUPAC2-pyridin-3-yl-1,3-dithiane 1-oxide
SMILESO=S1CCCSC1c1cccnc1
InChIInChI=1S/C9H11NOS2/c11-13-6-2-5-12-9(13)8-3-1-4-10-7-8/h1,3-4,7,9H,2,5-6H2
InChIKeyYNCWKPXQJZVUSK-UHFFFAOYSA-N
MW213.33 g/mol
LogP1.97
Rot. Bonds1

About 2-pyridin-3-yl-1,3-dithiane 1-oxide

2-pyridin-3-yl-1,3-dithiane 1-oxide (PubChem CID 657899) has the molecular formula C9H11NOS2 and a molecular weight of 213.33 g/mol. Its IUPAC name is 2-pyridin-3-yl-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name2-pyridin-3-yl-1,3-dithiane 1-oxide
PubChem CID657899
Molecular FormulaC9H11NOS2
Molecular Weight213.33 g/mol
Exact Mass213.03
IUPAC Name2-pyridin-3-yl-1,3-dithiane 1-oxide
SMILESO=S1CCCSC1c1cccnc1
InChIInChI=1S/C9H11NOS2/c11-13-6-2-5-12-9(13)8-3-1-4-10-7-8/h1,3-4,7,9H,2,5-6H2
InChIKeyYNCWKPXQJZVUSK-UHFFFAOYSA-N
XLogP1.97
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-1,3-dithiane 1-oxide?
The IUPAC name of 2-pyridin-3-yl-1,3-dithiane 1-oxide (CID 657899) is 2-pyridin-3-yl-1,3-dithiane 1-oxide.
What is the SMILES notation for 2-pyridin-3-yl-1,3-dithiane 1-oxide?
The canonical SMILES for 2-pyridin-3-yl-1,3-dithiane 1-oxide is O=S1CCCSC1c1cccnc1.
What is the InChIKey of 2-pyridin-3-yl-1,3-dithiane 1-oxide?
The InChIKey is YNCWKPXQJZVUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS2/c11-13-6-2-5-12-9(13)8-3-1-4-10-7-8/h1,3-4,7,9H,2,5-6H2.
What are the key properties of 2-pyridin-3-yl-1,3-dithiane 1-oxide?
2-pyridin-3-yl-1,3-dithiane 1-oxide has a molecular weight of 213.33 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-1,3-dithiane 1-oxide is sourced from PubChem (CID 657899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).