dodecylsulfonylformonitrile

C13H25NO2S — CID 18324179

IUPACdodecylsulfonylformonitrile
SMILESCCCCCCCCCCCCS(=O)(=O)C#N
InChIInChI=1S/C13H25NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-17(15,16)13-14/h2-12H2,1H3
InChIKeyBZKAIQZMYSENKG-UHFFFAOYSA-N
MW259.41 g/mol
LogP3.80
Rot. Bonds11

About dodecylsulfonylformonitrile

dodecylsulfonylformonitrile (PubChem CID 18324179) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is dodecylsulfonylformonitrile.

Molecular Properties

Compound Namedodecylsulfonylformonitrile
PubChem CID18324179
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Namedodecylsulfonylformonitrile
SMILESCCCCCCCCCCCCS(=O)(=O)C#N
InChIInChI=1S/C13H25NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-17(15,16)13-14/h2-12H2,1H3
InChIKeyBZKAIQZMYSENKG-UHFFFAOYSA-N
XLogP3.80
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfonyl_cyanide', 'substructure': 'N/A'}

Analyze dodecylsulfonylformonitrile with MolForge

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

Launch Full Analysis

Related Compounds

1-octylsulfonylnonane
CID 19089492
1-ethylsulfonylheptane
CID 19089519
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-methylsulfonylnonane
CID 19089493
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
sodium;acetonitrile;hydride;pentane-1-sulfonic acid
CID 174894777
CID 21277428
CID 21277428
heptane-1-sulfonyl chloride
CID 10878141
decane-1-sulfonic acid
CID 157391186
lithium hexane-1-sulfonate
CID 87141758
pentacosane-1-sulfonamide
CID 149252389
silver pentadecane-1-sulfonate
CID 102573896

Frequently Asked Questions

What is the IUPAC name of dodecylsulfonylformonitrile?
The IUPAC name of dodecylsulfonylformonitrile (CID 18324179) is dodecylsulfonylformonitrile.
What is the SMILES notation for dodecylsulfonylformonitrile?
The canonical SMILES for dodecylsulfonylformonitrile is CCCCCCCCCCCCS(=O)(=O)C#N.
What is the InChIKey of dodecylsulfonylformonitrile?
The InChIKey is BZKAIQZMYSENKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-17(15,16)13-14/h2-12H2,1H3.
What are the key properties of dodecylsulfonylformonitrile?
dodecylsulfonylformonitrile has a molecular weight of 259.41 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylsulfonylformonitrile is sourced from PubChem (CID 18324179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).