3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C14H30IN3O2S — CID 109382271

IUPAC3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)C(C)(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C14H29N3O2S.HI/c1-14(2,3)20(18)9-7-16-13(15-4)17(5)10-12-6-8-19-11-12;/h12H,6-11H2,1-5H3,(H,15,16);1H
InChIKeyBUJSQQLKJMRVGK-UHFFFAOYSA-N
MW431.38 g/mol
LogP1.70
Rot. Bonds5

About 3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109382271) has the molecular formula C14H30IN3O2S and a molecular weight of 431.38 g/mol. Its IUPAC name is 3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109382271
Molecular FormulaC14H30IN3O2S
Molecular Weight431.38 g/mol
Exact Mass431.11
IUPAC Name3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)C(C)(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C14H29N3O2S.HI/c1-14(2,3)20(18)9-7-16-13(15-4)17(5)10-12-6-8-19-11-12;/h12H,6-11H2,1-5H3,(H,15,16);1H
InChIKeyBUJSQQLKJMRVGK-UHFFFAOYSA-N
XLogP1.70
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
2-(2-tert-butylsulfinylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386781
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386656
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382413
3-[3-(ethylsulfonylamino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382452
3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385916
3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385892
3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381598

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109382271) is 3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCS(=O)C(C)(C)C)N(C)CC1CCOC1.I.
What is the InChIKey of 3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is BUJSQQLKJMRVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S.HI/c1-14(2,3)20(18)9-7-16-13(15-4)17(5)10-12-6-8-19-11-12;/h12H,6-11H2,1-5H3,(H,15,16);1H.
What are the key properties of 3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 431.38 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109382271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).