2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid

C6H12N2O6S4 — CID 3003899

IUPAC2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNC(=S)C(=S)NCCS(=O)(=O)O
InChIInChI=1S/C6H12N2O6S4/c9-17(10,11)3-1-7-5(15)6(16)8-2-4-18(12,13)14/h1-4H2,(H,7,15)(H,8,16)(H,9,10,11)(H,12,13,14)
InChIKeyAATGZJNACTTWRT-UHFFFAOYSA-N
MW336.44 g/mol
LogP-1.40
Rot. Bonds6

About 2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid

2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid (PubChem CID 3003899) has the molecular formula C6H12N2O6S4 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid
PubChem CID3003899
Molecular FormulaC6H12N2O6S4
Molecular Weight336.44 g/mol
Exact Mass335.96
IUPAC Name2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid
SMILESO=S(=O)(O)CCNC(=S)C(=S)NCCS(=O)(=O)O
InChIInChI=1S/C6H12N2O6S4/c9-17(10,11)3-1-7-5(15)6(16)8-2-4-18(12,13)14/h1-4H2,(H,7,15)(H,8,16)(H,9,10,11)(H,12,13,14)
InChIKeyAATGZJNACTTWRT-UHFFFAOYSA-N
XLogP-1.40
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(carbamothioylamino)ethanesulfonic acid
CID 18341768
2-(dithiocarboxyamino)ethanesulfonic acid
CID 3037748
potassium N-(2-sulfoethyl)carbamodithioate
CID 158001071
2-(carboxyamino)ethanesulfonic acid
CID 22476560
2-(2-methylpropanoylamino)ethanesulfonic acid
CID 89280118
2-[(2-bromoacetyl)amino]ethanesulfonic acid
CID 19908000
2-(chloroamino)ethanesulfonic acid
CID 143011551
3-(methylcarbamothioylamino)propane-1-sulfonic acid
CID 121342410
methane;2-(methylamino)ethanesulfonic acid
CID 160562467
2-(chloroamino)ethanesulfonic acid;hydrate
CID 87268838
CID 87316940
CID 87316940
2-[(4-oxocyclohexanecarbonyl)amino]ethanesulfonic acid
CID 121297143

Frequently Asked Questions

What is the IUPAC name of 2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid (CID 3003899) is 2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid is O=S(=O)(O)CCNC(=S)C(=S)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid?
The InChIKey is AATGZJNACTTWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O6S4/c9-17(10,11)3-1-7-5(15)6(16)8-2-4-18(12,13)14/h1-4H2,(H,7,15)(H,8,16)(H,9,10,11)(H,12,13,14).
What are the key properties of 2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid?
2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid has a molecular weight of 336.44 g/mol, XLogP of -1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid is sourced from PubChem (CID 3003899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).