1-hydroxy-2-(2-methyl-2-methylsulfonylpropyl)guanidine

C6H15N3O3S — CID 79557091

IUPAC1-hydroxy-2-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESCC(C)(C/N=C(\N)NO)S(C)(=O)=O
InChIInChI=1S/C6H15N3O3S/c1-6(2,13(3,11)12)4-8-5(7)9-10/h10H,4H2,1-3H3,(H3,7,8,9)
InChIKeyKRKNNOLJLODICJ-UHFFFAOYSA-N
MW209.27 g/mol
LogP-0.90
Rot. Bonds3

About 1-hydroxy-2-(2-methyl-2-methylsulfonylpropyl)guanidine

1-hydroxy-2-(2-methyl-2-methylsulfonylpropyl)guanidine (PubChem CID 79557091) has the molecular formula C6H15N3O3S and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-hydroxy-2-(2-methyl-2-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-hydroxy-2-(2-methyl-2-methylsulfonylpropyl)guanidine
PubChem CID79557091
Molecular FormulaC6H15N3O3S
Molecular Weight209.27 g/mol
Exact Mass209.08
IUPAC Name1-hydroxy-2-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESCC(C)(C/N=C(\N)NO)S(C)(=O)=O
InChIInChI=1S/C6H15N3O3S/c1-6(2,13(3,11)12)4-8-5(7)9-10/h10H,4H2,1-3H3,(H3,7,8,9)
InChIKeyKRKNNOLJLODICJ-UHFFFAOYSA-N
XLogP-0.90
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-hydroxy-2-(2-methyl-2-methylsulfonylpropyl)guanidine (CID 79557091) is 1-hydroxy-2-(2-methyl-2-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-hydroxy-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-hydroxy-2-(2-methyl-2-methylsulfonylpropyl)guanidine is CC(C)(C/N=C(\N)NO)S(C)(=O)=O.
What is the InChIKey of 1-hydroxy-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
The InChIKey is KRKNNOLJLODICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O3S/c1-6(2,13(3,11)12)4-8-5(7)9-10/h10H,4H2,1-3H3,(H3,7,8,9).
What are the key properties of 1-hydroxy-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
1-hydroxy-2-(2-methyl-2-methylsulfonylpropyl)guanidine has a molecular weight of 209.27 g/mol, XLogP of -0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(2-methyl-2-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 79557091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).