2-(acetamidomethyl)-3-amino-3-oxo-1-sulfanylpropane-1-sulfonic acid

C6H12N2O5S2 — CID 175082365

IUPAC2-(acetamidomethyl)-3-amino-3-oxo-1-sulfanylpropane-1-sulfonic acid
SMILESCC(=O)NCC(C(N)=O)C(S)S(=O)(=O)O
InChIInChI=1S/C6H12N2O5S2/c1-3(9)8-2-4(5(7)10)6(14)15(11,12)13/h4,6,14H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12,13)
InChIKeyQLICFVCTHLJUQD-UHFFFAOYSA-N
MW256.30 g/mol
LogP-1.63
Rot. Bonds5

About 2-(acetamidomethyl)-3-amino-3-oxo-1-sulfanylpropane-1-sulfonic acid

2-(acetamidomethyl)-3-amino-3-oxo-1-sulfanylpropane-1-sulfonic acid (PubChem CID 175082365) has the molecular formula C6H12N2O5S2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(acetamidomethyl)-3-amino-3-oxo-1-sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(acetamidomethyl)-3-amino-3-oxo-1-sulfanylpropane-1-sulfonic acid
PubChem CID175082365
Molecular FormulaC6H12N2O5S2
Molecular Weight256.30 g/mol
Exact Mass256.02
IUPAC Name2-(acetamidomethyl)-3-amino-3-oxo-1-sulfanylpropane-1-sulfonic acid
SMILESCC(=O)NCC(C(N)=O)C(S)S(=O)(=O)O
InChIInChI=1S/C6H12N2O5S2/c1-3(9)8-2-4(5(7)10)6(14)15(11,12)13/h4,6,14H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12,13)
InChIKeyQLICFVCTHLJUQD-UHFFFAOYSA-N
XLogP-1.63
TPSA126.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-(acetamidomethyl)-3-amino-3-oxo-1-sulfanylpropane-1-sulfonic acid?
The IUPAC name of 2-(acetamidomethyl)-3-amino-3-oxo-1-sulfanylpropane-1-sulfonic acid (CID 175082365) is 2-(acetamidomethyl)-3-amino-3-oxo-1-sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(acetamidomethyl)-3-amino-3-oxo-1-sulfanylpropane-1-sulfonic acid?
The canonical SMILES for 2-(acetamidomethyl)-3-amino-3-oxo-1-sulfanylpropane-1-sulfonic acid is CC(=O)NCC(C(N)=O)C(S)S(=O)(=O)O.
What is the InChIKey of 2-(acetamidomethyl)-3-amino-3-oxo-1-sulfanylpropane-1-sulfonic acid?
The InChIKey is QLICFVCTHLJUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O5S2/c1-3(9)8-2-4(5(7)10)6(14)15(11,12)13/h4,6,14H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12,13).
What are the key properties of 2-(acetamidomethyl)-3-amino-3-oxo-1-sulfanylpropane-1-sulfonic acid?
2-(acetamidomethyl)-3-amino-3-oxo-1-sulfanylpropane-1-sulfonic acid has a molecular weight of 256.30 g/mol, XLogP of -1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetamidomethyl)-3-amino-3-oxo-1-sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 175082365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).