2-tert-butylsulfonylguanidine

C5H13N3O2S — CID 89088122

IUPAC2-tert-butylsulfonylguanidine
SMILESCC(C)(C)S(=O)(=O)N=C(N)N
InChIInChI=1S/C5H13N3O2S/c1-5(2,3)11(9,10)8-4(6)7/h1-3H3,(H4,6,7,8)
InChIKeyZAYFEVUSEFOGKP-UHFFFAOYSA-N
MW179.25 g/mol
LogP-0.61
Rot. Bonds1

About 2-tert-butylsulfonylguanidine

2-tert-butylsulfonylguanidine (PubChem CID 89088122) has the molecular formula C5H13N3O2S and a molecular weight of 179.25 g/mol. Its IUPAC name is 2-tert-butylsulfonylguanidine.

Molecular Properties

Compound Name2-tert-butylsulfonylguanidine
PubChem CID89088122
Molecular FormulaC5H13N3O2S
Molecular Weight179.25 g/mol
Exact Mass179.07
IUPAC Name2-tert-butylsulfonylguanidine
SMILESCC(C)(C)S(=O)(=O)N=C(N)N
InChIInChI=1S/C5H13N3O2S/c1-5(2,3)11(9,10)8-4(6)7/h1-3H3,(H4,6,7,8)
InChIKeyZAYFEVUSEFOGKP-UHFFFAOYSA-N
XLogP-0.61
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonylguanidine?
The IUPAC name of 2-tert-butylsulfonylguanidine (CID 89088122) is 2-tert-butylsulfonylguanidine.
What is the SMILES notation for 2-tert-butylsulfonylguanidine?
The canonical SMILES for 2-tert-butylsulfonylguanidine is CC(C)(C)S(=O)(=O)N=C(N)N.
What is the InChIKey of 2-tert-butylsulfonylguanidine?
The InChIKey is ZAYFEVUSEFOGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O2S/c1-5(2,3)11(9,10)8-4(6)7/h1-3H3,(H4,6,7,8).
What are the key properties of 2-tert-butylsulfonylguanidine?
2-tert-butylsulfonylguanidine has a molecular weight of 179.25 g/mol, XLogP of -0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonylguanidine is sourced from PubChem (CID 89088122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).