2-aminoethyl 2-amino-1-sulfanylethanesulfonate

C4H12N2O3S2 — CID 20572275

IUPAC2-aminoethyl 2-amino-1-sulfanylethanesulfonate
SMILESNCCOS(=O)(=O)C(S)CN
InChIInChI=1S/C4H12N2O3S2/c5-1-2-9-11(7,8)4(10)3-6/h4,10H,1-3,5-6H2
InChIKeyXKTDOWFKNSSUTG-UHFFFAOYSA-N
MW200.28 g/mol
LogP-1.49
Rot. Bonds5

About 2-aminoethyl 2-amino-1-sulfanylethanesulfonate

2-aminoethyl 2-amino-1-sulfanylethanesulfonate (PubChem CID 20572275) has the molecular formula C4H12N2O3S2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-aminoethyl 2-amino-1-sulfanylethanesulfonate.

Molecular Properties

Compound Name2-aminoethyl 2-amino-1-sulfanylethanesulfonate
PubChem CID20572275
Molecular FormulaC4H12N2O3S2
Molecular Weight200.28 g/mol
Exact Mass200.03
IUPAC Name2-aminoethyl 2-amino-1-sulfanylethanesulfonate
SMILESNCCOS(=O)(=O)C(S)CN
InChIInChI=1S/C4H12N2O3S2/c5-1-2-9-11(7,8)4(10)3-6/h4,10H,1-3,5-6H2
InChIKeyXKTDOWFKNSSUTG-UHFFFAOYSA-N
XLogP-1.49
TPSA95.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2-amino-1-sulfanylethanesulfonate?
The IUPAC name of 2-aminoethyl 2-amino-1-sulfanylethanesulfonate (CID 20572275) is 2-aminoethyl 2-amino-1-sulfanylethanesulfonate.
What is the SMILES notation for 2-aminoethyl 2-amino-1-sulfanylethanesulfonate?
The canonical SMILES for 2-aminoethyl 2-amino-1-sulfanylethanesulfonate is NCCOS(=O)(=O)C(S)CN.
What is the InChIKey of 2-aminoethyl 2-amino-1-sulfanylethanesulfonate?
The InChIKey is XKTDOWFKNSSUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O3S2/c5-1-2-9-11(7,8)4(10)3-6/h4,10H,1-3,5-6H2.
What are the key properties of 2-aminoethyl 2-amino-1-sulfanylethanesulfonate?
2-aminoethyl 2-amino-1-sulfanylethanesulfonate has a molecular weight of 200.28 g/mol, XLogP of -1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2-amino-1-sulfanylethanesulfonate is sourced from PubChem (CID 20572275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).