2-(1-sulfidopiperidin-1-ium-1-yl)-1,3-thiazole

C8H12N2S2 — CID 66971614

IUPAC2-(1-sulfidopiperidin-1-ium-1-yl)-1,3-thiazole
SMILES[S-][N+]1(c2nccs2)CCCCC1
InChIInChI=1S/C8H12N2S2/c11-10(5-2-1-3-6-10)8-9-4-7-12-8/h4,7H,1-3,5-6H2
InChIKeyLYPIGGJZYQAYFB-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.10
Rot. Bonds1

About 2-(1-sulfidopiperidin-1-ium-1-yl)-1,3-thiazole

2-(1-sulfidopiperidin-1-ium-1-yl)-1,3-thiazole (PubChem CID 66971614) has the molecular formula C8H12N2S2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 2-(1-sulfidopiperidin-1-ium-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(1-sulfidopiperidin-1-ium-1-yl)-1,3-thiazole
PubChem CID66971614
Molecular FormulaC8H12N2S2
Molecular Weight200.33 g/mol
Exact Mass200.04
IUPAC Name2-(1-sulfidopiperidin-1-ium-1-yl)-1,3-thiazole
SMILES[S-][N+]1(c2nccs2)CCCCC1
InChIInChI=1S/C8H12N2S2/c11-10(5-2-1-3-6-10)8-9-4-7-12-8/h4,7H,1-3,5-6H2
InChIKeyLYPIGGJZYQAYFB-UHFFFAOYSA-N
XLogP2.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-sulfidopiperidin-1-ium-1-yl)-1,3-thiazole?
The IUPAC name of 2-(1-sulfidopiperidin-1-ium-1-yl)-1,3-thiazole (CID 66971614) is 2-(1-sulfidopiperidin-1-ium-1-yl)-1,3-thiazole.
What is the SMILES notation for 2-(1-sulfidopiperidin-1-ium-1-yl)-1,3-thiazole?
The canonical SMILES for 2-(1-sulfidopiperidin-1-ium-1-yl)-1,3-thiazole is [S-][N+]1(c2nccs2)CCCCC1.
What is the InChIKey of 2-(1-sulfidopiperidin-1-ium-1-yl)-1,3-thiazole?
The InChIKey is LYPIGGJZYQAYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S2/c11-10(5-2-1-3-6-10)8-9-4-7-12-8/h4,7H,1-3,5-6H2.
What are the key properties of 2-(1-sulfidopiperidin-1-ium-1-yl)-1,3-thiazole?
2-(1-sulfidopiperidin-1-ium-1-yl)-1,3-thiazole has a molecular weight of 200.33 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-sulfidopiperidin-1-ium-1-yl)-1,3-thiazole is sourced from PubChem (CID 66971614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).