[(2R)-1-cyanobutan-2-yl]azanium;methanesulfonate

C6H14N2O3S — CID 11435489

IUPAC[(2R)-1-cyanobutan-2-yl]azanium;methanesulfonate
SMILESCC[C@@H]([NH3+])CC#N.CS(=O)(=O)[O-]
InChIInChI=1S/C5H10N2.CH4O3S/c1-2-5(7)3-4-6;1-5(2,3)4/h5H,2-3,7H2,1H3;1H3,(H,2,3,4)/t5-;/m1./s1
InChIKeyYFUWGHZSEBRWEO-NUBCRITNSA-N
MW194.26 g/mol
LogP-0.92
Rot. Bonds2

About [(2R)-1-cyanobutan-2-yl]azanium;methanesulfonate

[(2R)-1-cyanobutan-2-yl]azanium;methanesulfonate (PubChem CID 11435489) has the molecular formula C6H14N2O3S and a molecular weight of 194.26 g/mol. Its IUPAC name is [(2R)-1-cyanobutan-2-yl]azanium;methanesulfonate.

Molecular Properties

Compound Name[(2R)-1-cyanobutan-2-yl]azanium;methanesulfonate
PubChem CID11435489
Molecular FormulaC6H14N2O3S
Molecular Weight194.26 g/mol
Exact Mass194.07
IUPAC Name[(2R)-1-cyanobutan-2-yl]azanium;methanesulfonate
SMILESCC[C@@H]([NH3+])CC#N.CS(=O)(=O)[O-]
InChIInChI=1S/C5H10N2.CH4O3S/c1-2-5(7)3-4-6;1-5(2,3)4/h5H,2-3,7H2,1H3;1H3,(H,2,3,4)/t5-;/m1./s1
InChIKeyYFUWGHZSEBRWEO-NUBCRITNSA-N
XLogP-0.92
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(R)-3-Aminopentanenitrile Methanesulfonic Acid Salt
CID 57350099
N-(1-cyanobutyl)-1,1-difluoromethanesulfonamide
CID 61123071
N-(1-cyanopropyl)-1,1-difluoromethanesulfonamide
CID 61124055
N-(1-cyanopropan-2-yl)-1,1-difluoromethanesulfonamide
CID 62094801
N-(1-cyanobutan-2-yl)-1,1-difluoromethanesulfonamide
CID 62645649
2-Aminopentanenitrile;methanesulfonic acid
CID 22045930
N-(2-cyanoethyl)methanesulfonamide
CID 22733296
(3R)-3-Aminopentanenitrile methanesulfonate
CID 53446486
N-(3-cyanopropyl)methanesulfonamide
CID 62667391
N-(4-cyanobutyl)methanesulfonamide
CID 63297609
(2R)-2-aminopentanenitrile;methanesulfonic acid
CID 87903219
N-[(2R)-1-cyanopropan-2-yl]methanesulfonamide
CID 118606326

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-cyanobutan-2-yl]azanium;methanesulfonate?
The IUPAC name of [(2R)-1-cyanobutan-2-yl]azanium;methanesulfonate (CID 11435489) is [(2R)-1-cyanobutan-2-yl]azanium;methanesulfonate.
What is the SMILES notation for [(2R)-1-cyanobutan-2-yl]azanium;methanesulfonate?
The canonical SMILES for [(2R)-1-cyanobutan-2-yl]azanium;methanesulfonate is CC[C@@H]([NH3+])CC#N.CS(=O)(=O)[O-].
What is the InChIKey of [(2R)-1-cyanobutan-2-yl]azanium;methanesulfonate?
The InChIKey is YFUWGHZSEBRWEO-NUBCRITNSA-N. The full InChI is InChI=1S/C5H10N2.CH4O3S/c1-2-5(7)3-4-6;1-5(2,3)4/h5H,2-3,7H2,1H3;1H3,(H,2,3,4)/t5-;/m1./s1.
What are the key properties of [(2R)-1-cyanobutan-2-yl]azanium;methanesulfonate?
[(2R)-1-cyanobutan-2-yl]azanium;methanesulfonate has a molecular weight of 194.26 g/mol, XLogP of -0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-cyanobutan-2-yl]azanium;methanesulfonate is sourced from PubChem (CID 11435489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).