2-acetamido-3-sulfanylpropanethioic S-acid

C5H9NO2S2 — CID 89034608

IUPAC2-acetamido-3-sulfanylpropanethioic S-acid
SMILESCC(=O)NC(CS)C(=O)S
InChIInChI=1S/C5H9NO2S2/c1-3(7)6-4(2-9)5(8)10/h4,9H,2H2,1H3,(H,6,7)(H,8,10)
InChIKeyJSLXERBWZOFLLS-UHFFFAOYSA-N
MW179.27 g/mol
LogP-0.12
Rot. Bonds3

About 2-acetamido-3-sulfanylpropanethioic S-acid

2-acetamido-3-sulfanylpropanethioic S-acid (PubChem CID 89034608) has the molecular formula C5H9NO2S2 and a molecular weight of 179.27 g/mol. Its IUPAC name is 2-acetamido-3-sulfanylpropanethioic S-acid.

Molecular Properties

Compound Name2-acetamido-3-sulfanylpropanethioic S-acid
PubChem CID89034608
Molecular FormulaC5H9NO2S2
Molecular Weight179.27 g/mol
Exact Mass179.01
IUPAC Name2-acetamido-3-sulfanylpropanethioic S-acid
SMILESCC(=O)NC(CS)C(=O)S
InChIInChI=1S/C5H9NO2S2/c1-3(7)6-4(2-9)5(8)10/h4,9H,2H2,1H3,(H,6,7)(H,8,10)
InChIKeyJSLXERBWZOFLLS-UHFFFAOYSA-N
XLogP-0.12
TPSA46.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
ethane;N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]acetamide
CID 144564571
(2R)-2-acetamidobutanethioic S-acid
CID 54504907
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
tris((2R)-2-acetamido-3-sulfanylpropanoate);gold(3+)
CID 159067703
lithium 2-acetamido-3-sulfanylpropanoate
CID 87246334
sodium 2-acetamido-3-sulfanylpropanoate
CID 23678797
2-acetamido-N-propan-2-yl-3-sulfanylpropanamide
CID 88909683
N-(1-phosphanyl-3-sulfanyl-1-sulfanylidenepropan-2-yl)acetamide
CID 89034866
4-[(2-acetamido-3-sulfanylpropanoyl)amino]butanamide
CID 107769156
(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid
CID 87864683

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-sulfanylpropanethioic S-acid?
The IUPAC name of 2-acetamido-3-sulfanylpropanethioic S-acid (CID 89034608) is 2-acetamido-3-sulfanylpropanethioic S-acid.
What is the SMILES notation for 2-acetamido-3-sulfanylpropanethioic S-acid?
The canonical SMILES for 2-acetamido-3-sulfanylpropanethioic S-acid is CC(=O)NC(CS)C(=O)S.
What is the InChIKey of 2-acetamido-3-sulfanylpropanethioic S-acid?
The InChIKey is JSLXERBWZOFLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S2/c1-3(7)6-4(2-9)5(8)10/h4,9H,2H2,1H3,(H,6,7)(H,8,10).
What are the key properties of 2-acetamido-3-sulfanylpropanethioic S-acid?
2-acetamido-3-sulfanylpropanethioic S-acid has a molecular weight of 179.27 g/mol, XLogP of -0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-sulfanylpropanethioic S-acid is sourced from PubChem (CID 89034608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).