[(2R)-3-cyano-2-hydroxypropyl]-methylsulfamic acid

C5H10N2O4S — CID 2060472

IUPAC[(2R)-3-cyano-2-hydroxypropyl]-methylsulfamic acid
SMILESCN(C[C@H](O)CC#N)S(=O)(=O)O
InChIInChI=1S/C5H10N2O4S/c1-7(12(9,10)11)4-5(8)2-3-6/h5,8H,2,4H2,1H3,(H,9,10,11)/t5-/m1/s1
InChIKeyPFRNVSCTQYULNX-RXMQYKEDSA-N
MW194.21 g/mol
LogP-1.00
Rot. Bonds4

About [(2R)-3-cyano-2-hydroxypropyl]-methylsulfamic acid

[(2R)-3-cyano-2-hydroxypropyl]-methylsulfamic acid (PubChem CID 2060472) has the molecular formula C5H10N2O4S and a molecular weight of 194.21 g/mol. Its IUPAC name is [(2R)-3-cyano-2-hydroxypropyl]-methylsulfamic acid.

Molecular Properties

Compound Name[(2R)-3-cyano-2-hydroxypropyl]-methylsulfamic acid
PubChem CID2060472
Molecular FormulaC5H10N2O4S
Molecular Weight194.21 g/mol
Exact Mass194.04
IUPAC Name[(2R)-3-cyano-2-hydroxypropyl]-methylsulfamic acid
SMILESCN(C[C@H](O)CC#N)S(=O)(=O)O
InChIInChI=1S/C5H10N2O4S/c1-7(12(9,10)11)4-5(8)2-3-6/h5,8H,2,4H2,1H3,(H,9,10,11)/t5-/m1/s1
InChIKeyPFRNVSCTQYULNX-RXMQYKEDSA-N
XLogP-1.00
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypentanedi(15N)nitrile
CID 25240589
[(2S)-3-cyano-2-hydroxypropyl] methanesulfonate
CID 15037028
[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
CID 2054528
N-(1-cyanopropan-2-yl)-N-methyl-2-methylsulfonylacetamide
CID 63297028
chloromethyl(methyl)sulfamic acid
CID 23344946
[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid
CID 2832246
3,3-diethoxypropanenitrile;sulfuric acid
CID 174960447
[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
CID 2849083
[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
CID 7329616
1,1,2,2,3,3,4,4,4-nonafluoro-N-[2-hydroxy-3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-N-methylbutane-1-sulfonamide
CID 131726187
3,4-dihydroxyhexanenitrile
CID 175092381
ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-cyano-2-hydroxypropyl]-methylsulfamic acid?
The IUPAC name of [(2R)-3-cyano-2-hydroxypropyl]-methylsulfamic acid (CID 2060472) is [(2R)-3-cyano-2-hydroxypropyl]-methylsulfamic acid.
What is the SMILES notation for [(2R)-3-cyano-2-hydroxypropyl]-methylsulfamic acid?
The canonical SMILES for [(2R)-3-cyano-2-hydroxypropyl]-methylsulfamic acid is CN(C[C@H](O)CC#N)S(=O)(=O)O.
What is the InChIKey of [(2R)-3-cyano-2-hydroxypropyl]-methylsulfamic acid?
The InChIKey is PFRNVSCTQYULNX-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H10N2O4S/c1-7(12(9,10)11)4-5(8)2-3-6/h5,8H,2,4H2,1H3,(H,9,10,11)/t5-/m1/s1.
What are the key properties of [(2R)-3-cyano-2-hydroxypropyl]-methylsulfamic acid?
[(2R)-3-cyano-2-hydroxypropyl]-methylsulfamic acid has a molecular weight of 194.21 g/mol, XLogP of -1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-cyano-2-hydroxypropyl]-methylsulfamic acid is sourced from PubChem (CID 2060472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).