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

C6H12N2O7S3 — CID 23422981

IUPAC2-[[2-sulfanylidene-2-(2-sulfoethylamino)acetyl]amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)C(=S)NCCS(=O)(=O)O
InChIInChI=1S/C6H12N2O7S3/c9-5(7-1-3-17(10,11)12)6(16)8-2-4-18(13,14)15/h1-4H2,(H,7,9)(H,8,16)(H,10,11,12)(H,13,14,15)
InChIKeyGXKMCQACSYERPK-UHFFFAOYSA-N
MW320.37 g/mol
LogP-2.20
Rot. Bonds6

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

2-[[2-sulfanylidene-2-(2-sulfoethylamino)acetyl]amino]ethanesulfonic acid (PubChem CID 23422981) has the molecular formula C6H12N2O7S3 and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[[2-sulfanylidene-2-(2-sulfoethylamino)acetyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-sulfanylidene-2-(2-sulfoethylamino)acetyl]amino]ethanesulfonic acid
PubChem CID23422981
Molecular FormulaC6H12N2O7S3
Molecular Weight320.37 g/mol
Exact Mass319.98
IUPAC Name2-[[2-sulfanylidene-2-(2-sulfoethylamino)acetyl]amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)C(=S)NCCS(=O)(=O)O
InChIInChI=1S/C6H12N2O7S3/c9-5(7-1-3-17(10,11)12)6(16)8-2-4-18(13,14)15/h1-4H2,(H,7,9)(H,8,16)(H,10,11,12)(H,13,14,15)
InChIKeyGXKMCQACSYERPK-UHFFFAOYSA-N
XLogP-2.20
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-2.20
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'}

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Related Compounds

N-(2-acetamido)-2-aminoethanesulfonic acid
CID 81832
2-(Glycylamino)ethane-1-sulfonic acid
CID 18780448
2-[2-[(2-Aminoacetyl)amino]acetyl]sulfanylethanesulfonate
CID 162412816
1-Acetamido-2-aminoethanesulfonic acid
CID 18927961
2-[(2-Aminoacetyl)amino]ethylsulfanyl hydrogen sulfate
CID 21268895
2-[(2-Isocyanoacetyl)amino]ethanesulfonic acid
CID 21301720
2-sulfonyl-N-[2-[(2-sulfonylacetyl)amino]ethyl]acetamide
CID 21835265
3-[(2-Aminoacetyl)amino]-1-propanesulfonic acid
CID 25008464
2-[[2-(Methylamino)acetyl]amino]ethanesulfonic acid
CID 53908593
2-[Acetyl-[2-[(2-aminoacetyl)amino]acetyl]amino]-2-sulfanylethanesulfonic acid
CID 54223471
2-[[2-(Ethylamino)-2-oxoethyl]amino]ethanesulfonic acid
CID 58800979
2-[[2-[(2-Aminoacetyl)amino]acetyl]amino]ethanesulfonic acid
CID 59469730

Frequently Asked Questions

What is the IUPAC name of 2-[[2-sulfanylidene-2-(2-sulfoethylamino)acetyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-sulfanylidene-2-(2-sulfoethylamino)acetyl]amino]ethanesulfonic acid (CID 23422981) is 2-[[2-sulfanylidene-2-(2-sulfoethylamino)acetyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-sulfanylidene-2-(2-sulfoethylamino)acetyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-sulfanylidene-2-(2-sulfoethylamino)acetyl]amino]ethanesulfonic acid is O=C(NCCS(=O)(=O)O)C(=S)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[2-sulfanylidene-2-(2-sulfoethylamino)acetyl]amino]ethanesulfonic acid?
The InChIKey is GXKMCQACSYERPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O7S3/c9-5(7-1-3-17(10,11)12)6(16)8-2-4-18(13,14)15/h1-4H2,(H,7,9)(H,8,16)(H,10,11,12)(H,13,14,15).
What are the key properties of 2-[[2-sulfanylidene-2-(2-sulfoethylamino)acetyl]amino]ethanesulfonic acid?
2-[[2-sulfanylidene-2-(2-sulfoethylamino)acetyl]amino]ethanesulfonic acid has a molecular weight of 320.37 g/mol, XLogP of -2.20, 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)acetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 23422981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).