2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane

C5H12NO6S4- — CID 56955919

IUPAC2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane
SMILESCN(C)C(CSS(=O)(=O)[O-])CSS(=O)(=O)O
InChIInChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)/p-1
InChIKeyPYNKFIVDSJSNGL-UHFFFAOYSA-M
MW310.42 g/mol
LogP-0.35
Rot. Bonds7

About 2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane

2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane (PubChem CID 56955919) has the molecular formula C5H12NO6S4- and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane.

Molecular Properties

Compound Name2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane
PubChem CID56955919
Molecular FormulaC5H12NO6S4-
Molecular Weight310.42 g/mol
Exact Mass309.96
IUPAC Name2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane
SMILESCN(C)C(CSS(=O)(=O)[O-])CSS(=O)(=O)O
InChIInChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)/p-1
InChIKeyPYNKFIVDSJSNGL-UHFFFAOYSA-M
XLogP-0.35
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4,4-dimethyl-1-sulfonatosulfanylpentane
CID 20749600
sodium (2S)-2-amino-3-sulfosulfanylpropanoate
CID 140887346
S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate
CID 27159
1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate
CID 160908307
3-(dimethylamino)nonadecane-1-sulfonic acid
CID 22378496
1,3-bis(dimethylamino)propane-1-sulfonic acid
CID 87176148
bis(tetramethylphosphanium);sulfate
CID 87132356
potassium;hydride;1-sulfosulfanylpropane
CID 173418467
N-ethyl-N-methylethanamine;methanesulfonic acid
CID 121235737
ethyl(dimethyl)azanium;hydrogen sulfate
CID 156631439
2-(dimethylamino)-3-hydroxysulfanylpropane-1-thiol
CID 71371398
2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane
CID 3756173

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane?
The IUPAC name of 2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane (CID 56955919) is 2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane.
What is the SMILES notation for 2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane?
The canonical SMILES for 2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane is CN(C)C(CSS(=O)(=O)[O-])CSS(=O)(=O)O.
What is the InChIKey of 2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane?
The InChIKey is PYNKFIVDSJSNGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)/p-1.
What are the key properties of 2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane?
2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane has a molecular weight of 310.42 g/mol, XLogP of -0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane is sourced from PubChem (CID 56955919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).