4,5-dimethyldithiane;1-(2,3-dinitrooxypropyldisulfanyl)butan-2-yl nitrate

C13H25N3O9S4 — CID 91193948

IUPAC4,5-dimethyldithiane;1-(2,3-dinitrooxypropyldisulfanyl)butan-2-yl nitrate
SMILESCC1CSSCC1C.CCC(CSSCC(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C7H13N3O9S2.C6H12S2/c1-2-6(18-9(13)14)4-20-21-5-7(19-10(15)16)3-17-8(11)12;1-5-3-7-8-4-6(5)2/h6-7H,2-5H2,1H3;5-6H,3-4H2,1-2H3
InChIKeyARVBIWANXKWHBV-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.79
Rot. Bonds13

About 4,5-dimethyldithiane;1-(2,3-dinitrooxypropyldisulfanyl)butan-2-yl nitrate

4,5-dimethyldithiane;1-(2,3-dinitrooxypropyldisulfanyl)butan-2-yl nitrate (PubChem CID 91193948) has the molecular formula C13H25N3O9S4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 4,5-dimethyldithiane;1-(2,3-dinitrooxypropyldisulfanyl)butan-2-yl nitrate.

Molecular Properties

Compound Name4,5-dimethyldithiane;1-(2,3-dinitrooxypropyldisulfanyl)butan-2-yl nitrate
PubChem CID91193948
Molecular FormulaC13H25N3O9S4
Molecular Weight495.62 g/mol
Exact Mass495.05
IUPAC Name4,5-dimethyldithiane;1-(2,3-dinitrooxypropyldisulfanyl)butan-2-yl nitrate
SMILESCC1CSSCC1C.CCC(CSSCC(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C7H13N3O9S2.C6H12S2/c1-2-6(18-9(13)14)4-20-21-5-7(19-10(15)16)3-17-8(11)12;1-5-3-7-8-4-6(5)2/h6-7H,2-5H2,1H3;5-6H,3-4H2,1-2H3
InChIKeyARVBIWANXKWHBV-UHFFFAOYSA-N
XLogP3.79
TPSA157.11 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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 4,5-dimethyldithiane;1-(2,3-dinitrooxypropyldisulfanyl)butan-2-yl nitrate?
The IUPAC name of 4,5-dimethyldithiane;1-(2,3-dinitrooxypropyldisulfanyl)butan-2-yl nitrate (CID 91193948) is 4,5-dimethyldithiane;1-(2,3-dinitrooxypropyldisulfanyl)butan-2-yl nitrate.
What is the SMILES notation for 4,5-dimethyldithiane;1-(2,3-dinitrooxypropyldisulfanyl)butan-2-yl nitrate?
The canonical SMILES for 4,5-dimethyldithiane;1-(2,3-dinitrooxypropyldisulfanyl)butan-2-yl nitrate is CC1CSSCC1C.CCC(CSSCC(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 4,5-dimethyldithiane;1-(2,3-dinitrooxypropyldisulfanyl)butan-2-yl nitrate?
The InChIKey is ARVBIWANXKWHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O9S2.C6H12S2/c1-2-6(18-9(13)14)4-20-21-5-7(19-10(15)16)3-17-8(11)12;1-5-3-7-8-4-6(5)2/h6-7H,2-5H2,1H3;5-6H,3-4H2,1-2H3.
What are the key properties of 4,5-dimethyldithiane;1-(2,3-dinitrooxypropyldisulfanyl)butan-2-yl nitrate?
4,5-dimethyldithiane;1-(2,3-dinitrooxypropyldisulfanyl)butan-2-yl nitrate has a molecular weight of 495.62 g/mol, XLogP of 3.79, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyldithiane;1-(2,3-dinitrooxypropyldisulfanyl)butan-2-yl nitrate is sourced from PubChem (CID 91193948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).