sodium;hydride;1-isothiocyanatododecane

C13H26NNaS — CID 173360383

IUPACsodium;hydride;1-isothiocyanatododecane
SMILESCCCCCCCCCCCCN=C=S.[H-].[Na+]
InChIInChI=1S/C13H25NS.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15;;/h2-12H2,1H3;;/q;+1;-1
InChIKeyOXYBHZCWDALORU-UHFFFAOYSA-N
MW251.41 g/mol
LogP2.13
Rot. Bonds11

About sodium;hydride;1-isothiocyanatododecane

sodium;hydride;1-isothiocyanatododecane (PubChem CID 173360383) has the molecular formula C13H26NNaS and a molecular weight of 251.41 g/mol. Its IUPAC name is sodium;hydride;1-isothiocyanatododecane.

Molecular Properties

Compound Namesodium;hydride;1-isothiocyanatododecane
PubChem CID173360383
Molecular FormulaC13H26NNaS
Molecular Weight251.41 g/mol
Exact Mass251.17
IUPAC Namesodium;hydride;1-isothiocyanatododecane
SMILESCCCCCCCCCCCCN=C=S.[H-].[Na+]
InChIInChI=1S/C13H25NS.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15;;/h2-12H2,1H3;;/q;+1;-1
InChIKeyOXYBHZCWDALORU-UHFFFAOYSA-N
XLogP2.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-isothiocyanatotetracosane
CID 175827875
1-isothiocyanatopentane;λ2-stannane
CID 173286662
N,N'-dioctadecylmethanediimine
CID 10918627
1-isocyanatodotriacontane
CID 87857577
1-isoselenocyanatoheptane
CID 172734462
1-ethylsulfinyl-8-isothiocyanatooctane
CID 12003870
3-isothiocyanato-N,N-dipropylpropan-1-amine
CID 154188985
sodium;hydride;tridecane
CID 172995973
sodium;octakis(decane);hydride
CID 173398930
N'-pentyl-N-propylmethanediimine
CID 88904849
magnesium;sodium;hydride;tetradecane
CID 173272965
disodium;dodecane;hydride;hydrochloride
CID 175364607

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1-isothiocyanatododecane?
The IUPAC name of sodium;hydride;1-isothiocyanatododecane (CID 173360383) is sodium;hydride;1-isothiocyanatododecane.
What is the SMILES notation for sodium;hydride;1-isothiocyanatododecane?
The canonical SMILES for sodium;hydride;1-isothiocyanatododecane is CCCCCCCCCCCCN=C=S.[H-].[Na+].
What is the InChIKey of sodium;hydride;1-isothiocyanatododecane?
The InChIKey is OXYBHZCWDALORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15;;/h2-12H2,1H3;;/q;+1;-1.
What are the key properties of sodium;hydride;1-isothiocyanatododecane?
sodium;hydride;1-isothiocyanatododecane has a molecular weight of 251.41 g/mol, XLogP of 2.13, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1-isothiocyanatododecane is sourced from PubChem (CID 173360383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).