acetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate

C15H29N3O9S2 — CID 159893865

IUPACacetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate
SMILESCC(=O)C#N.CCC(CC)(CO[N+](=O)[O-])CO[N+](=O)[O-].OCC(CO)(CS)CS
InChIInChI=1S/C7H14N2O6.C5H12O2S2.C3H3NO/c1-3-7(4-2,5-14-8(10)11)6-15-9(12)13;6-1-5(2-7,3-8)4-9;1-3(5)2-4/h3-6H2,1-2H3;6-9H,1-4H2;1H3
InChIKeyNVCBSDZFPJLDPR-UHFFFAOYSA-N
MW459.54 g/mol
LogP1.13
Rot. Bonds12

About acetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate

acetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate (PubChem CID 159893865) has the molecular formula C15H29N3O9S2 and a molecular weight of 459.54 g/mol. Its IUPAC name is acetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate.

Molecular Properties

Compound Nameacetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate
PubChem CID159893865
Molecular FormulaC15H29N3O9S2
Molecular Weight459.54 g/mol
Exact Mass459.13
IUPAC Nameacetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate
SMILESCC(=O)C#N.CCC(CC)(CO[N+](=O)[O-])CO[N+](=O)[O-].OCC(CO)(CS)CS
InChIInChI=1S/C7H14N2O6.C5H12O2S2.C3H3NO/c1-3-7(4-2,5-14-8(10)11)6-15-9(12)13;6-1-5(2-7,3-8)4-9;1-3(5)2-4/h3-6H2,1-2H3;6-9H,1-4H2;1H3
InChIKeyNVCBSDZFPJLDPR-UHFFFAOYSA-N
XLogP1.13
TPSA186.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze acetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate?
The IUPAC name of acetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate (CID 159893865) is acetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate.
What is the SMILES notation for acetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate?
The canonical SMILES for acetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate is CC(=O)C#N.CCC(CC)(CO[N+](=O)[O-])CO[N+](=O)[O-].OCC(CO)(CS)CS.
What is the InChIKey of acetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate?
The InChIKey is NVCBSDZFPJLDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O6.C5H12O2S2.C3H3NO/c1-3-7(4-2,5-14-8(10)11)6-15-9(12)13;6-1-5(2-7,3-8)4-9;1-3(5)2-4/h3-6H2,1-2H3;6-9H,1-4H2;1H3.
What are the key properties of acetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate?
acetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate has a molecular weight of 459.54 g/mol, XLogP of 1.13, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl cyanide;2,2-bis(sulfanylmethyl)propane-1,3-diol;[2-ethyl-2-(nitrooxymethyl)butyl] nitrate is sourced from PubChem (CID 159893865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).