3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane

C8H11N3O2S3 — CID 125488442

IUPAC3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane
SMILESO=[N+]([O-])c1cnc(N2CSCCCSC2)s1
InChIInChI=1S/C8H11N3O2S3/c12-11(13)7-4-9-8(16-7)10-5-14-2-1-3-15-6-10/h4H,1-3,5-6H2
InChIKeyJOYPSEAHRVVHMG-UHFFFAOYSA-N
MW277.40 g/mol
LogP2.64
Rot. Bonds2

About 3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane

3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane (PubChem CID 125488442) has the molecular formula C8H11N3O2S3 and a molecular weight of 277.40 g/mol. Its IUPAC name is 3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane.

Molecular Properties

Compound Name3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane
PubChem CID125488442
Molecular FormulaC8H11N3O2S3
Molecular Weight277.40 g/mol
Exact Mass277.00
IUPAC Name3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane
SMILESO=[N+]([O-])c1cnc(N2CSCCCSC2)s1
InChIInChI=1S/C8H11N3O2S3/c12-11(13)7-4-9-8(16-7)10-5-14-2-1-3-15-6-10/h4H,1-3,5-6H2
InChIKeyJOYPSEAHRVVHMG-UHFFFAOYSA-N
XLogP2.64
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane?
The IUPAC name of 3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane (CID 125488442) is 3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane.
What is the SMILES notation for 3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane?
The canonical SMILES for 3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane is O=[N+]([O-])c1cnc(N2CSCCCSC2)s1.
What is the InChIKey of 3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane?
The InChIKey is JOYPSEAHRVVHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S3/c12-11(13)7-4-9-8(16-7)10-5-14-2-1-3-15-6-10/h4H,1-3,5-6H2.
What are the key properties of 3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane?
3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane has a molecular weight of 277.40 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane is sourced from PubChem (CID 125488442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).