1-amino-1-iminopentane-2-sulfonic acid

C5H12N2O3S — CID 141155185

IUPAC1-amino-1-iminopentane-2-sulfonic acid
SMILES[H]/N=C(\N)C(CCC)S(=O)(=O)O
InChIInChI=1S/C5H12N2O3S/c1-2-3-4(5(6)7)11(8,9)10/h4H,2-3H2,1H3,(H3,6,7)(H,8,9,10)
InChIKeyYWPFGXNUIRNDTG-UHFFFAOYSA-N
MW180.23 g/mol
LogP-0.02
Rot. Bonds4

About 1-amino-1-iminopentane-2-sulfonic acid

1-amino-1-iminopentane-2-sulfonic acid (PubChem CID 141155185) has the molecular formula C5H12N2O3S and a molecular weight of 180.23 g/mol. Its IUPAC name is 1-amino-1-iminopentane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-1-iminopentane-2-sulfonic acid
PubChem CID141155185
Molecular FormulaC5H12N2O3S
Molecular Weight180.23 g/mol
Exact Mass180.06
IUPAC Name1-amino-1-iminopentane-2-sulfonic acid
SMILES[H]/N=C(\N)C(CCC)S(=O)(=O)O
InChIInChI=1S/C5H12N2O3S/c1-2-3-4(5(6)7)11(8,9)10/h4H,2-3H2,1H3,(H3,6,7)(H,8,9,10)
InChIKeyYWPFGXNUIRNDTG-UHFFFAOYSA-N
XLogP-0.02
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(propan-2-ylsulfamoylamino)pentanimidamide
CID 114813355
2-methylsulfonylpentanamide
CID 87057703
3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid
CID 87274972
(2R)-2-hydroxy-3-methylsulfonylpropanimidamide
CID 134558608
1-amino-1-sulfanylidenebutane-2-sulfonic acid
CID 151185934
1-aminopentane-2-sulfonic acid
CID 88729087
2-carbamoylpent-1-ene-3-sulfonic acid;tetrabutylphosphanium
CID 19803326
3-methyl-2-oxohexanimidamide
CID 141053375
sodium;ethyl carbamimidate;hydrogen sulfate
CID 23671747
ethyl carbamimidate;hydrogen sulfate;hydron
CID 173067912
2-ethylpropanediimidamide;dihydrochloride
CID 87175836
1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid
CID 57264581

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-iminopentane-2-sulfonic acid?
The IUPAC name of 1-amino-1-iminopentane-2-sulfonic acid (CID 141155185) is 1-amino-1-iminopentane-2-sulfonic acid.
What is the SMILES notation for 1-amino-1-iminopentane-2-sulfonic acid?
The canonical SMILES for 1-amino-1-iminopentane-2-sulfonic acid is [H]/N=C(\N)C(CCC)S(=O)(=O)O.
What is the InChIKey of 1-amino-1-iminopentane-2-sulfonic acid?
The InChIKey is YWPFGXNUIRNDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O3S/c1-2-3-4(5(6)7)11(8,9)10/h4H,2-3H2,1H3,(H3,6,7)(H,8,9,10).
What are the key properties of 1-amino-1-iminopentane-2-sulfonic acid?
1-amino-1-iminopentane-2-sulfonic acid has a molecular weight of 180.23 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-iminopentane-2-sulfonic acid is sourced from PubChem (CID 141155185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).