2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine

C10H21N3O3S — CID 111136665

IUPAC2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(\NCCS(C)(=O)=O)NCC1CCCO1
InChIInChI=1S/C10H21N3O3S/c1-11-10(12-5-7-17(2,14)15)13-8-9-4-3-6-16-9/h9H,3-8H2,1-2H3,(H2,11,12,13)
InChIKeyGHDAVTYNGGSPOW-UHFFFAOYSA-N
MW263.36 g/mol
LogP-0.62
Rot. Bonds5

About 2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine

2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111136665) has the molecular formula C10H21N3O3S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111136665
Molecular FormulaC10H21N3O3S
Molecular Weight263.36 g/mol
Exact Mass263.13
IUPAC Name2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(\NCCS(C)(=O)=O)NCC1CCCO1
InChIInChI=1S/C10H21N3O3S/c1-11-10(12-5-7-17(2,14)15)13-8-9-4-3-6-16-9/h9H,3-8H2,1-2H3,(H2,11,12,13)
InChIKeyGHDAVTYNGGSPOW-UHFFFAOYSA-N
XLogP-0.62
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 5-0.62
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'}

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Related Compounds

2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510651
2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833136
1-(cyclopropylmethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111870010
N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111138286
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111614044
2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine
CID 111587833
1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137222
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137705
2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine;hydroiodide
CID 111587832
2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111627922
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139398
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137597

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine (CID 111136665) is 2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine is C/N=C(\NCCS(C)(=O)=O)NCC1CCCO1.
What is the InChIKey of 2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is GHDAVTYNGGSPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O3S/c1-11-10(12-5-7-17(2,14)15)13-8-9-4-3-6-16-9/h9H,3-8H2,1-2H3,(H2,11,12,13).
What are the key properties of 2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine?
2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 263.36 g/mol, XLogP of -0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111136665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).