1-amino-2-sulfanylethanesulfonic acid

C2H7NO3S2 — CID 18184067

IUPAC1-amino-2-sulfanylethanesulfonic acid
SMILESNC(CS)S(=O)(=O)O
InChIInChI=1S/C2H7NO3S2/c3-2(1-7)8(4,5)6/h2,7H,1,3H2,(H,4,5,6)
InChIKeyYPQIEKOTOJDTBT-UHFFFAOYSA-N
MW157.22 g/mol
LogP-0.91
Rot. Bonds2

About 1-amino-2-sulfanylethanesulfonic acid

1-amino-2-sulfanylethanesulfonic acid (PubChem CID 18184067) has the molecular formula C2H7NO3S2 and a molecular weight of 157.22 g/mol. Its IUPAC name is 1-amino-2-sulfanylethanesulfonic acid.

Molecular Properties

Compound Name1-amino-2-sulfanylethanesulfonic acid
PubChem CID18184067
Molecular FormulaC2H7NO3S2
Molecular Weight157.22 g/mol
Exact Mass156.99
IUPAC Name1-amino-2-sulfanylethanesulfonic acid
SMILESNC(CS)S(=O)(=O)O
InChIInChI=1S/C2H7NO3S2/c3-2(1-7)8(4,5)6/h2,7H,1,3H2,(H,4,5,6)
InChIKeyYPQIEKOTOJDTBT-UHFFFAOYSA-N
XLogP-0.91
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-sulfanylethanesulfonic acid?
The IUPAC name of 1-amino-2-sulfanylethanesulfonic acid (CID 18184067) is 1-amino-2-sulfanylethanesulfonic acid.
What is the SMILES notation for 1-amino-2-sulfanylethanesulfonic acid?
The canonical SMILES for 1-amino-2-sulfanylethanesulfonic acid is NC(CS)S(=O)(=O)O.
What is the InChIKey of 1-amino-2-sulfanylethanesulfonic acid?
The InChIKey is YPQIEKOTOJDTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7NO3S2/c3-2(1-7)8(4,5)6/h2,7H,1,3H2,(H,4,5,6).
What are the key properties of 1-amino-2-sulfanylethanesulfonic acid?
1-amino-2-sulfanylethanesulfonic acid has a molecular weight of 157.22 g/mol, XLogP of -0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-sulfanylethanesulfonic acid is sourced from PubChem (CID 18184067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).