1,1-diamino-2-ethylbutane-1-sulfonic acid

C6H16N2O3S — CID 141479920

IUPAC1,1-diamino-2-ethylbutane-1-sulfonic acid
SMILESCCC(CC)C(N)(N)S(=O)(=O)O
InChIInChI=1S/C6H16N2O3S/c1-3-5(4-2)6(7,8)12(9,10)11/h5H,3-4,7-8H2,1-2H3,(H,9,10,11)
InChIKeyYKGRJKJZLRVHKF-UHFFFAOYSA-N
MW196.27 g/mol
LogP-0.12
Rot. Bonds4

About 1,1-diamino-2-ethylbutane-1-sulfonic acid

1,1-diamino-2-ethylbutane-1-sulfonic acid (PubChem CID 141479920) has the molecular formula C6H16N2O3S and a molecular weight of 196.27 g/mol. Its IUPAC name is 1,1-diamino-2-ethylbutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-diamino-2-ethylbutane-1-sulfonic acid
PubChem CID141479920
Molecular FormulaC6H16N2O3S
Molecular Weight196.27 g/mol
Exact Mass196.09
IUPAC Name1,1-diamino-2-ethylbutane-1-sulfonic acid
SMILESCCC(CC)C(N)(N)S(=O)(=O)O
InChIInChI=1S/C6H16N2O3S/c1-3-5(4-2)6(7,8)12(9,10)11/h5H,3-4,7-8H2,1-2H3,(H,9,10,11)
InChIKeyYKGRJKJZLRVHKF-UHFFFAOYSA-N
XLogP-0.12
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2-triaminopropane-1-sulfonic acid
CID 175154568
1,1-diaminopropane-1-sulfonic acid
CID 87299428
4,4,5,5,6-pentaethyloctane-3,3-diamine;sulfuric acid
CID 175009793
2-aminopropane-2-sulfonic acid
CID 18332427
4,6-dipropylnonane-5,5-disulfonic acid
CID 89439471
(2R)-butane-2-sulfonic acid
CID 46398806
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
CID 87069248
CID 87069248
3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid
CID 89440329
(2S)-2-amino-3-ethyl-2-methylpentanoic acid;hydrochloride
CID 165389637
butane-1,2-diol;bis(trifluoromethanesulfonic acid)
CID 87128154
2,2-diamino-4-ethyl-3-methylhexan-3-ol
CID 154164458

Frequently Asked Questions

What is the IUPAC name of 1,1-diamino-2-ethylbutane-1-sulfonic acid?
The IUPAC name of 1,1-diamino-2-ethylbutane-1-sulfonic acid (CID 141479920) is 1,1-diamino-2-ethylbutane-1-sulfonic acid.
What is the SMILES notation for 1,1-diamino-2-ethylbutane-1-sulfonic acid?
The canonical SMILES for 1,1-diamino-2-ethylbutane-1-sulfonic acid is CCC(CC)C(N)(N)S(=O)(=O)O.
What is the InChIKey of 1,1-diamino-2-ethylbutane-1-sulfonic acid?
The InChIKey is YKGRJKJZLRVHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O3S/c1-3-5(4-2)6(7,8)12(9,10)11/h5H,3-4,7-8H2,1-2H3,(H,9,10,11).
What are the key properties of 1,1-diamino-2-ethylbutane-1-sulfonic acid?
1,1-diamino-2-ethylbutane-1-sulfonic acid has a molecular weight of 196.27 g/mol, XLogP of -0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diamino-2-ethylbutane-1-sulfonic acid is sourced from PubChem (CID 141479920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).