cyclohexylazanium;2-sulfanylethanesulfonate

C8H19NO3S2 — CID 23049873

IUPACcyclohexylazanium;2-sulfanylethanesulfonate
SMILESO=S(=O)([O-])CCS.[NH3+]C1CCCCC1
InChIInChI=1S/C6H13N.C2H6O3S2/c7-6-4-2-1-3-5-6;3-7(4,5)2-1-6/h6H,1-5,7H2;6H,1-2H2,(H,3,4,5)
InChIKeyAJEODFLNPFNMOH-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.02
Rot. Bonds2

About cyclohexylazanium;2-sulfanylethanesulfonate

cyclohexylazanium;2-sulfanylethanesulfonate (PubChem CID 23049873) has the molecular formula C8H19NO3S2 and a molecular weight of 241.38 g/mol. Its IUPAC name is cyclohexylazanium;2-sulfanylethanesulfonate.

Molecular Properties

Compound Namecyclohexylazanium;2-sulfanylethanesulfonate
PubChem CID23049873
Molecular FormulaC8H19NO3S2
Molecular Weight241.38 g/mol
Exact Mass241.08
IUPAC Namecyclohexylazanium;2-sulfanylethanesulfonate
SMILESO=S(=O)([O-])CCS.[NH3+]C1CCCCC1
InChIInChI=1S/C6H13N.C2H6O3S2/c7-6-4-2-1-3-5-6;3-7(4,5)2-1-6/h6H,1-5,7H2;6H,1-2H2,(H,3,4,5)
InChIKeyAJEODFLNPFNMOH-UHFFFAOYSA-N
XLogP0.02
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-cyclohexylethane-1-sulfonamide hydrochloride
CID 16188493
2-amino-N-cyclohexylethanesulfonamide
CID 3145398
1-Butanesulfonamide, N-cyclohexyl-
CID 47495
N-cyclohexylcyclopropanesulfonamide
CID 49715026
3-Cyclo-hexylamino-ethylsulfonic acid
CID 57013476
2-Azaniumylcyclohexane-1-sulfonate
CID 134992994
N-cyclohexyl-3-fluoropropane-1-sulfonamide
CID 129397177
N-cyclohexyl-1-fluoroethanesulfonamide
CID 123992888
N-[(1S,2S)-2-fluorocyclohexyl]propane-2-sulfonamide
CID 142137429
(Ethylsulfonyl){4-[(ethylsulfonyl)amino]cyclohexyl}amine
CID 3575827
2-amino-N-cyclohexylethanesulfonamide chloride
CID 53347795
N-cyclohexylethanesulfonamide
CID 5225345

Frequently Asked Questions

What is the IUPAC name of cyclohexylazanium;2-sulfanylethanesulfonate?
The IUPAC name of cyclohexylazanium;2-sulfanylethanesulfonate (CID 23049873) is cyclohexylazanium;2-sulfanylethanesulfonate.
What is the SMILES notation for cyclohexylazanium;2-sulfanylethanesulfonate?
The canonical SMILES for cyclohexylazanium;2-sulfanylethanesulfonate is O=S(=O)([O-])CCS.[NH3+]C1CCCCC1.
What is the InChIKey of cyclohexylazanium;2-sulfanylethanesulfonate?
The InChIKey is AJEODFLNPFNMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C2H6O3S2/c7-6-4-2-1-3-5-6;3-7(4,5)2-1-6/h6H,1-5,7H2;6H,1-2H2,(H,3,4,5).
What are the key properties of cyclohexylazanium;2-sulfanylethanesulfonate?
cyclohexylazanium;2-sulfanylethanesulfonate has a molecular weight of 241.38 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylazanium;2-sulfanylethanesulfonate is sourced from PubChem (CID 23049873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).