4,5-dimethyldithiane;3,4-dimethylthiolane 1,1-dioxide;methane;4-methyl-5-propyl-1,3-thiazole;1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate

C28H53N3O5S5 — CID 159729389

About 4,5-dimethyldithiane;3,4-dimethylthiolane 1,1-dioxide;methane;4-methyl-5-propyl-1,3-thiazole;1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate

4,5-dimethyldithiane;3,4-dimethylthiolane 1,1-dioxide;methane;4-methyl-5-propyl-1,3-thiazole;1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate (PubChem CID 159729389) has the molecular formula C28H53N3O5S5 and a molecular weight of 672.08 g/mol. Its IUPAC name is 4,5-dimethyldithiane;3,4-dimethylthiolane 1,1-dioxide;methane;4-methyl-5-propyl-1,3-thiazole;1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate.

Molecular Properties

• Compound Name: 4,5-dimethyldithiane;3,4-dimethylthiolane 1,1-dioxide;methane;4-methyl-5-propyl-1,3-thiazole;1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate
• PubChem CID: 159729389
• Molecular Formula: C28H53N3O5S5
• Molecular Weight: 672.08 g/mol
• Exact Mass: 671.26
• IUPAC Name: 4,5-dimethyldithiane;3,4-dimethylthiolane 1,1-dioxide;methane;4-methyl-5-propyl-1,3-thiazole;1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate
• SMILES: C.C.CC1CS(=O)(=O)CC1C.CC1CSSCC1C.CCC(O[N+](=O)[O-])c1scnc1C.CCCc1scnc1C
• InChI: InChI=1S/C7H10N2O3S.C7H11NS.C6H12O2S.C6H12S2.2CH4/c1-3-6(12-9(10)11)7-5(2)8-4-13-7;1-3-4-7-6(2)8-5-9-7;1-5-3-9(7,8)4-6(5)2;1-5-3-7-8-4-6(5)2;;/h4,6H,3H2,1-2H3;5H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;2*1H4
• InChIKey: NBAVIXWMCQZTDB-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 112.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.08
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyldithiane;3,4-dimethylthiolane 1,1-dioxide;methane;4-methyl-5-propyl-1,3-thiazole;1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate?

The IUPAC name of 4,5-dimethyldithiane;3,4-dimethylthiolane 1,1-dioxide;methane;4-methyl-5-propyl-1,3-thiazole;1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate (CID 159729389) is 4,5-dimethyldithiane;3,4-dimethylthiolane 1,1-dioxide;methane;4-methyl-5-propyl-1,3-thiazole;1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate.

What is the SMILES notation for 4,5-dimethyldithiane;3,4-dimethylthiolane 1,1-dioxide;methane;4-methyl-5-propyl-1,3-thiazole;1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate?

The canonical SMILES for 4,5-dimethyldithiane;3,4-dimethylthiolane 1,1-dioxide;methane;4-methyl-5-propyl-1,3-thiazole;1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate is C.C.CC1CS(=O)(=O)CC1C.CC1CSSCC1C.CCC(O[N+](=O)[O-])c1scnc1C.CCCc1scnc1C.

What is the InChIKey of 4,5-dimethyldithiane;3,4-dimethylthiolane 1,1-dioxide;methane;4-methyl-5-propyl-1,3-thiazole;1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate?

The InChIKey is NBAVIXWMCQZTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S.C7H11NS.C6H12O2S.C6H12S2.2CH4/c1-3-6(12-9(10)11)7-5(2)8-4-13-7;1-3-4-7-6(2)8-5-9-7;1-5-3-9(7,8)4-6(5)2;1-5-3-7-8-4-6(5)2;;/h4,6H,3H2,1-2H3;5H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;2*1H4.

What are the key properties of 4,5-dimethyldithiane;3,4-dimethylthiolane 1,1-dioxide;methane;4-methyl-5-propyl-1,3-thiazole;1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate?

4,5-dimethyldithiane;3,4-dimethylthiolane 1,1-dioxide;methane;4-methyl-5-propyl-1,3-thiazole;1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate has a molecular weight of 672.08 g/mol, XLogP of 9.13, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyldithiane;3,4-dimethylthiolane 1,1-dioxide;methane;4-methyl-5-propyl-1,3-thiazole;1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate is sourced from PubChem (CID 159729389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).