2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide

C11H22IN3O3S — CID 120662757

IUPAC2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCS(=O)(=O)C1(C/N=C(\N)NCC2CCCO2)CC1.I
InChIInChI=1S/C11H21N3O3S.HI/c1-18(15,16)11(4-5-11)8-14-10(12)13-7-9-3-2-6-17-9;/h9H,2-8H2,1H3,(H3,12,13,14);1H
InChIKeyPIVCWAKNQZUUKE-UHFFFAOYSA-N
MW403.29 g/mol
LogP0.26
Rot. Bonds5

About 2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 120662757) has the molecular formula C11H22IN3O3S and a molecular weight of 403.29 g/mol. Its IUPAC name is 2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID120662757
Molecular FormulaC11H22IN3O3S
Molecular Weight403.29 g/mol
Exact Mass403.04
IUPAC Name2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCS(=O)(=O)C1(C/N=C(\N)NCC2CCCO2)CC1.I
InChIInChI=1S/C11H21N3O3S.HI/c1-18(15,16)11(4-5-11)8-14-10(12)13-7-9-3-2-6-17-9;/h9H,2-8H2,1H3,(H3,12,13,14);1H
InChIKeyPIVCWAKNQZUUKE-UHFFFAOYSA-N
XLogP0.26
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 50.26
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(1-ethylcyclobutyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111969230
2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine
CID 119118912
2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 119120963
2-(2-hydroxypropyl)-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119117160
2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 110913403
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111799806
1-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 47083307
2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110926616
2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120581676
2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 122082138
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110918231
1-cyclobutyl-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine
CID 122096093

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 120662757) is 2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is CS(=O)(=O)C1(C/N=C(\N)NCC2CCCO2)CC1.I.
What is the InChIKey of 2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PIVCWAKNQZUUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S.HI/c1-18(15,16)11(4-5-11)8-14-10(12)13-7-9-3-2-6-17-9;/h9H,2-8H2,1H3,(H3,12,13,14);1H.
What are the key properties of 2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 403.29 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 120662757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).