2,2-diamino-2-sulfanylethanesulfonic acid

C2H8N2O3S2 — CID 174638560

IUPAC2,2-diamino-2-sulfanylethanesulfonic acid
SMILESNC(N)(S)CS(=O)(=O)O
InChIInChI=1S/C2H8N2O3S2/c3-2(4,8)1-9(5,6)7/h8H,1,3-4H2,(H,5,6,7)
InChIKeyZLWJIRZGOJQUQF-UHFFFAOYSA-N
MW172.23 g/mol
LogP-1.62
Rot. Bonds2

About 2,2-diamino-2-sulfanylethanesulfonic acid

2,2-diamino-2-sulfanylethanesulfonic acid (PubChem CID 174638560) has the molecular formula C2H8N2O3S2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2,2-diamino-2-sulfanylethanesulfonic acid.

Molecular Properties

Compound Name2,2-diamino-2-sulfanylethanesulfonic acid
PubChem CID174638560
Molecular FormulaC2H8N2O3S2
Molecular Weight172.23 g/mol
Exact Mass172.00
IUPAC Name2,2-diamino-2-sulfanylethanesulfonic acid
SMILESNC(N)(S)CS(=O)(=O)O
InChIInChI=1S/C2H8N2O3S2/c3-2(4,8)1-9(5,6)7/h8H,1,3-4H2,(H,5,6,7)
InChIKeyZLWJIRZGOJQUQF-UHFFFAOYSA-N
XLogP-1.62
TPSA106.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-propylpentane-1-sulfonic acid
CID 91619632
ethane-1,1,1,2-tetrasulfonic acid
CID 22184362
2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid
CID 174433412
2,2-dihydroxypropane-1-sulfonic acid
CID 141290774
2-hydroxy-2-methylpropane-1-sulfonic acid
CID 18457605
2,2,2-trifluoroethanesulfonic acid;hydrochloride
CID 88652100
2-amino-2-methylpropan-1-ol;2-hydroxypropane-1-sulfonic acid
CID 87716650
2-sulfanylpropane-1-sulfonic acid
CID 14389616
methanamine;2-methylpropane-1-sulfonic acid
CID 172748561
4-amino-2,2-dimethylbutane-1-sulfonic acid
CID 155264167
methanesulfonic acid;2,3,4-trimethylpentan-3-amine
CID 173156179
1,1,2-triaminopropane-1-sulfonic acid
CID 175154568

Frequently Asked Questions

What is the IUPAC name of 2,2-diamino-2-sulfanylethanesulfonic acid?
The IUPAC name of 2,2-diamino-2-sulfanylethanesulfonic acid (CID 174638560) is 2,2-diamino-2-sulfanylethanesulfonic acid.
What is the SMILES notation for 2,2-diamino-2-sulfanylethanesulfonic acid?
The canonical SMILES for 2,2-diamino-2-sulfanylethanesulfonic acid is NC(N)(S)CS(=O)(=O)O.
What is the InChIKey of 2,2-diamino-2-sulfanylethanesulfonic acid?
The InChIKey is ZLWJIRZGOJQUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H8N2O3S2/c3-2(4,8)1-9(5,6)7/h8H,1,3-4H2,(H,5,6,7).
What are the key properties of 2,2-diamino-2-sulfanylethanesulfonic acid?
2,2-diamino-2-sulfanylethanesulfonic acid has a molecular weight of 172.23 g/mol, XLogP of -1.62, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diamino-2-sulfanylethanesulfonic acid is sourced from PubChem (CID 174638560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).