(2-amino-2-sulfanylideneethyl) hydrogen sulfate

C2H5NO4S2 — CID 175795767

IUPAC(2-amino-2-sulfanylideneethyl) hydrogen sulfate
SMILESNC(=S)COS(=O)(=O)O
InChIInChI=1S/C2H5NO4S2/c3-2(8)1-7-9(4,5)6/h1H2,(H2,3,8)(H,4,5,6)
InChIKeyGKRJTLKTMVBTJJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.91
Rot. Bonds3

About (2-amino-2-sulfanylideneethyl) hydrogen sulfate

(2-amino-2-sulfanylideneethyl) hydrogen sulfate (PubChem CID 175795767) has the molecular formula C2H5NO4S2 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2-amino-2-sulfanylideneethyl) hydrogen sulfate.

Molecular Properties

Compound Name(2-amino-2-sulfanylideneethyl) hydrogen sulfate
PubChem CID175795767
Molecular FormulaC2H5NO4S2
Molecular Weight171.20 g/mol
Exact Mass170.97
IUPAC Name(2-amino-2-sulfanylideneethyl) hydrogen sulfate
SMILESNC(=S)COS(=O)(=O)O
InChIInChI=1S/C2H5NO4S2/c3-2(8)1-7-9(4,5)6/h1H2,(H2,3,8)(H,4,5,6)
InChIKeyGKRJTLKTMVBTJJ-UHFFFAOYSA-N
XLogP-0.91
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-sulfanylideneethyl) hydrogen sulfate?
The IUPAC name of (2-amino-2-sulfanylideneethyl) hydrogen sulfate (CID 175795767) is (2-amino-2-sulfanylideneethyl) hydrogen sulfate.
What is the SMILES notation for (2-amino-2-sulfanylideneethyl) hydrogen sulfate?
The canonical SMILES for (2-amino-2-sulfanylideneethyl) hydrogen sulfate is NC(=S)COS(=O)(=O)O.
What is the InChIKey of (2-amino-2-sulfanylideneethyl) hydrogen sulfate?
The InChIKey is GKRJTLKTMVBTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO4S2/c3-2(8)1-7-9(4,5)6/h1H2,(H2,3,8)(H,4,5,6).
What are the key properties of (2-amino-2-sulfanylideneethyl) hydrogen sulfate?
(2-amino-2-sulfanylideneethyl) hydrogen sulfate has a molecular weight of 171.20 g/mol, XLogP of -0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-sulfanylideneethyl) hydrogen sulfate is sourced from PubChem (CID 175795767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).