sodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine

C5H12NNaO4S4 — CID 174796782

IUPACsodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine
SMILESCN(C)C([CH-]S(=O)(O)=S)CS(=O)(O)=S.[Na+]
InChIInChI=1S/C5H12NO4S4.Na/c1-6(2)5(3-13(7,8)11)4-14(9,10)12;/h3,5H,4H2,1-2H3,(H,7,8,11)(H,9,10,12);/q-1;+1
InChIKeyGNOOBNBCTWNKHP-UHFFFAOYSA-N
MW301.41 g/mol
LogP-3.48
Rot. Bonds5

About sodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine

sodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine (PubChem CID 174796782) has the molecular formula C5H12NNaO4S4 and a molecular weight of 301.41 g/mol. Its IUPAC name is sodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Namesodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine
PubChem CID174796782
Molecular FormulaC5H12NNaO4S4
Molecular Weight301.41 g/mol
Exact Mass300.95
IUPAC Namesodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine
SMILESCN(C)C([CH-]S(=O)(O)=S)CS(=O)(O)=S.[Na+]
InChIInChI=1S/C5H12NO4S4.Na/c1-6(2)5(3-13(7,8)11)4-14(9,10)12;/h3,5H,4H2,1-2H3,(H,7,8,11)(H,9,10,12);/q-1;+1
InChIKeyGNOOBNBCTWNKHP-UHFFFAOYSA-N
XLogP-3.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 5-3.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-hydroxysulfonothioyl-N,N-dimethylpropan-2-amine
CID 174505461
3-bromopropyl-hydroxy-oxo-sulfanylidene-λ6-sulfane;N,N-dimethylmethanamine
CID 89462708
sodium 2-hydroxysulfonothioylethylazanide
CID 71469196
sodium 1-(dimethylcarbamothioylsulfanyl)propane-1-sulfonate
CID 23699056
dimethylsulfamic acid;heptadecane
CID 173271446
sodium;sulfuric acid;tetradecane
CID 170922474
sodium;sulfurothioic O-acid;tetradecane
CID 174431751
2-(dimethylamino)propanoic acid;ethanesulfonic acid
CID 90221086
disodium;hydride;bis(sulfurothioic O-acid)
CID 173307692
2-hydroxysulfonothioylacetic acid
CID 88834268
sodium;hydride;sulfuric acid;undecane
CID 172996516
pentane;silver;sulfurothioic O-acid
CID 174495617

Frequently Asked Questions

What is the IUPAC name of sodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine?
The IUPAC name of sodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine (CID 174796782) is sodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine.
What is the SMILES notation for sodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine?
The canonical SMILES for sodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine is CN(C)C([CH-]S(=O)(O)=S)CS(=O)(O)=S.[Na+].
What is the InChIKey of sodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine?
The InChIKey is GNOOBNBCTWNKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12NO4S4.Na/c1-6(2)5(3-13(7,8)11)4-14(9,10)12;/h3,5H,4H2,1-2H3,(H,7,8,11)(H,9,10,12);/q-1;+1.
What are the key properties of sodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine?
sodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine has a molecular weight of 301.41 g/mol, XLogP of -3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3-bis(hydroxysulfonothioyl)-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 174796782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).