potassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid

C10H20KN2O4S4+ — CID 54603814

IUPACpotassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid
SMILESOCCN(CC(O)C(O)CN(CCO)C(=S)S)C(=S)S.[K+]
InChIInChI=1S/C10H20N2O4S4.K/c13-3-1-11(9(17)18)5-7(15)8(16)6-12(2-4-14)10(19)20;/h7-8,13-16H,1-6H2,(H,17,18)(H,19,20);/q;+1
InChIKeyRYFFQKCYADKKKA-UHFFFAOYSA-N
MW399.65 g/mol
LogP-4.27
Rot. Bonds9

About potassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid

potassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid (PubChem CID 54603814) has the molecular formula C10H20KN2O4S4+ and a molecular weight of 399.65 g/mol. Its IUPAC name is potassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid.

Molecular Properties

Compound Namepotassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid
PubChem CID54603814
Molecular FormulaC10H20KN2O4S4+
Molecular Weight399.65 g/mol
Exact Mass398.99
IUPAC Namepotassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid
SMILESOCCN(CC(O)C(O)CN(CCO)C(=S)S)C(=S)S.[K+]
InChIInChI=1S/C10H20N2O4S4.K/c13-3-1-11(9(17)18)5-7(15)8(16)6-12(2-4-14)10(19)20;/h7-8,13-16H,1-6H2,(H,17,18)(H,19,20);/q;+1
InChIKeyRYFFQKCYADKKKA-UHFFFAOYSA-N
XLogP-4.27
TPSA87.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.65
LogP ≤ 5-4.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid?
The IUPAC name of potassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid (CID 54603814) is potassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid.
What is the SMILES notation for potassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid?
The canonical SMILES for potassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid is OCCN(CC(O)C(O)CN(CCO)C(=S)S)C(=S)S.[K+].
What is the InChIKey of potassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid?
The InChIKey is RYFFQKCYADKKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S4.K/c13-3-1-11(9(17)18)5-7(15)8(16)6-12(2-4-14)10(19)20;/h7-8,13-16H,1-6H2,(H,17,18)(H,19,20);/q;+1.
What are the key properties of potassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid?
potassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid has a molecular weight of 399.65 g/mol, XLogP of -4.27, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid is sourced from PubChem (CID 54603814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).