(1R)-1-amino-2-sulfanylethanesulfonic acid

C2H7NO3S2 — CID 18632131

IUPAC(1R)-1-amino-2-sulfanylethanesulfonic acid
SMILESN[C@@H](CS)S(=O)(=O)O
InChIInChI=1S/C2H7NO3S2/c3-2(1-7)8(4,5)6/h2,7H,1,3H2,(H,4,5,6)/t2-/m1/s1
InChIKeyYPQIEKOTOJDTBT-UWTATZPHSA-N
MW157.22 g/mol
LogP-0.91
Rot. Bonds2

About (1R)-1-amino-2-sulfanylethanesulfonic acid

(1R)-1-amino-2-sulfanylethanesulfonic acid (PubChem CID 18632131) has the molecular formula C2H7NO3S2 and a molecular weight of 157.22 g/mol. Its IUPAC name is (1R)-1-amino-2-sulfanylethanesulfonic acid.

Molecular Properties

Compound Name(1R)-1-amino-2-sulfanylethanesulfonic acid
PubChem CID18632131
Molecular FormulaC2H7NO3S2
Molecular Weight157.22 g/mol
Exact Mass156.99
IUPAC Name(1R)-1-amino-2-sulfanylethanesulfonic acid
SMILESN[C@@H](CS)S(=O)(=O)O
InChIInChI=1S/C2H7NO3S2/c3-2(1-7)8(4,5)6/h2,7H,1,3H2,(H,4,5,6)/t2-/m1/s1
InChIKeyYPQIEKOTOJDTBT-UWTATZPHSA-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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Related Compounds

Taurine
CID 1123
Hypotaurine
CID 107812
Thiotaurine
CID 6858023
L-Homocysteine sulfonic acid
CID 21252279
1-Aminoethanesulfonic acid
CID 344570
2-(~15~N)Aminoethane-1-sulfonic acid
CID 12359084
CID 22799755
CID 22799755
2-Amino(~13~C_2_)ethane-1-sulfonic acid
CID 49849887
2-Amino(~2~H_4_)ethane-1-sulfonic acid
CID 49849888
1-Aminopropane-1-sulfonic acid
CID 351264
Thilanin
CID 3019751
Taurine-amine
CID 18959921

Frequently Asked Questions

What is the IUPAC name of (1R)-1-amino-2-sulfanylethanesulfonic acid?
The IUPAC name of (1R)-1-amino-2-sulfanylethanesulfonic acid (CID 18632131) is (1R)-1-amino-2-sulfanylethanesulfonic acid.
What is the SMILES notation for (1R)-1-amino-2-sulfanylethanesulfonic acid?
The canonical SMILES for (1R)-1-amino-2-sulfanylethanesulfonic acid is N[C@@H](CS)S(=O)(=O)O.
What is the InChIKey of (1R)-1-amino-2-sulfanylethanesulfonic acid?
The InChIKey is YPQIEKOTOJDTBT-UWTATZPHSA-N. The full InChI is InChI=1S/C2H7NO3S2/c3-2(1-7)8(4,5)6/h2,7H,1,3H2,(H,4,5,6)/t2-/m1/s1.
What are the key properties of (1R)-1-amino-2-sulfanylethanesulfonic acid?
(1R)-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 (1R)-1-amino-2-sulfanylethanesulfonic acid is sourced from PubChem (CID 18632131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).