S-(1-amino-1-oxopropan-2-yl) methanethioate

C4H7NO2S — CID 122626401

IUPACS-(1-amino-1-oxopropan-2-yl) methanethioate
SMILESCC(SC=O)C(N)=O
InChIInChI=1S/C4H7NO2S/c1-3(4(5)7)8-2-6/h2-3H,1H3,(H2,5,7)
InChIKeyGCKJVGDKHKXPGB-UHFFFAOYSA-N
MW133.17 g/mol
LogP-0.22
Rot. Bonds3

About S-(1-amino-1-oxopropan-2-yl) methanethioate

S-(1-amino-1-oxopropan-2-yl) methanethioate (PubChem CID 122626401) has the molecular formula C4H7NO2S and a molecular weight of 133.17 g/mol. Its IUPAC name is S-(1-amino-1-oxopropan-2-yl) methanethioate.

Molecular Properties

Compound NameS-(1-amino-1-oxopropan-2-yl) methanethioate
PubChem CID122626401
Molecular FormulaC4H7NO2S
Molecular Weight133.17 g/mol
Exact Mass133.02
IUPAC NameS-(1-amino-1-oxopropan-2-yl) methanethioate
SMILESCC(SC=O)C(N)=O
InChIInChI=1S/C4H7NO2S/c1-3(4(5)7)8-2-6/h2-3H,1H3,(H2,5,7)
InChIKeyGCKJVGDKHKXPGB-UHFFFAOYSA-N
XLogP-0.22
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(1-amino-1-oxopropan-2-yl) methanethioate?
The IUPAC name of S-(1-amino-1-oxopropan-2-yl) methanethioate (CID 122626401) is S-(1-amino-1-oxopropan-2-yl) methanethioate.
What is the SMILES notation for S-(1-amino-1-oxopropan-2-yl) methanethioate?
The canonical SMILES for S-(1-amino-1-oxopropan-2-yl) methanethioate is CC(SC=O)C(N)=O.
What is the InChIKey of S-(1-amino-1-oxopropan-2-yl) methanethioate?
The InChIKey is GCKJVGDKHKXPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2S/c1-3(4(5)7)8-2-6/h2-3H,1H3,(H2,5,7).
What are the key properties of S-(1-amino-1-oxopropan-2-yl) methanethioate?
S-(1-amino-1-oxopropan-2-yl) methanethioate has a molecular weight of 133.17 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-amino-1-oxopropan-2-yl) methanethioate is sourced from PubChem (CID 122626401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).