2-hexyl-1-(2-methylsulfonylethyl)guanidine

C10H23N3O2S — CID 111063406

IUPAC2-hexyl-1-(2-methylsulfonylethyl)guanidine
SMILESCCCCCC/N=C(\N)NCCS(C)(=O)=O
InChIInChI=1S/C10H23N3O2S/c1-3-4-5-6-7-12-10(11)13-8-9-16(2,14)15/h3-9H2,1-2H3,(H3,11,12,13)
InChIKeyRGWKKOOAWBHJRD-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.52
Rot. Bonds8

About 2-hexyl-1-(2-methylsulfonylethyl)guanidine

2-hexyl-1-(2-methylsulfonylethyl)guanidine (PubChem CID 111063406) has the molecular formula C10H23N3O2S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-hexyl-1-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name2-hexyl-1-(2-methylsulfonylethyl)guanidine
PubChem CID111063406
Molecular FormulaC10H23N3O2S
Molecular Weight249.38 g/mol
Exact Mass249.15
IUPAC Name2-hexyl-1-(2-methylsulfonylethyl)guanidine
SMILESCCCCCC/N=C(\N)NCCS(C)(=O)=O
InChIInChI=1S/C10H23N3O2S/c1-3-4-5-6-7-12-10(11)13-8-9-16(2,14)15/h3-9H2,1-2H3,(H3,11,12,13)
InChIKeyRGWKKOOAWBHJRD-UHFFFAOYSA-N
XLogP0.52
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-2-(3-methylsulfonylpropyl)guanidine
CID 111067170
2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111093819
1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
CID 111065100
methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063886
2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
CID 111573966
1-ethyl-2-nonylguanidine
CID 111034740
2-hexyl-1-(2-methylsulfanylethyl)guanidine
CID 111030352
N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111030516
1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide
CID 111813043
1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide
CID 111062384
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 2-hexyl-1-(2-methylsulfonylethyl)guanidine (CID 111063406) is 2-hexyl-1-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 2-hexyl-1-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 2-hexyl-1-(2-methylsulfonylethyl)guanidine is CCCCCC/N=C(\N)NCCS(C)(=O)=O.
What is the InChIKey of 2-hexyl-1-(2-methylsulfonylethyl)guanidine?
The InChIKey is RGWKKOOAWBHJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3O2S/c1-3-4-5-6-7-12-10(11)13-8-9-16(2,14)15/h3-9H2,1-2H3,(H3,11,12,13).
What are the key properties of 2-hexyl-1-(2-methylsulfonylethyl)guanidine?
2-hexyl-1-(2-methylsulfonylethyl)guanidine has a molecular weight of 249.38 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 111063406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).