S-(2-amino-2-oxoethyl) methanethioate

C3H5NO2S — CID 89207904

IUPACS-(2-amino-2-oxoethyl) methanethioate
SMILESNC(=O)CSC=O
InChIInChI=1S/C3H5NO2S/c4-3(6)1-7-2-5/h2H,1H2,(H2,4,6)
InChIKeyCLTCSLZWYNFFIV-UHFFFAOYSA-N
MW119.14 g/mol
LogP-0.60
Rot. Bonds3

About S-(2-amino-2-oxoethyl) methanethioate

S-(2-amino-2-oxoethyl) methanethioate (PubChem CID 89207904) has the molecular formula C3H5NO2S and a molecular weight of 119.14 g/mol. Its IUPAC name is S-(2-amino-2-oxoethyl) methanethioate.

Molecular Properties

Compound NameS-(2-amino-2-oxoethyl) methanethioate
PubChem CID89207904
Molecular FormulaC3H5NO2S
Molecular Weight119.14 g/mol
Exact Mass119.00
IUPAC NameS-(2-amino-2-oxoethyl) methanethioate
SMILESNC(=O)CSC=O
InChIInChI=1S/C3H5NO2S/c4-3(6)1-7-2-5/h2H,1H2,(H2,4,6)
InChIKeyCLTCSLZWYNFFIV-UHFFFAOYSA-N
XLogP-0.60
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.14
LogP ≤ 5-0.60
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-(2-amino-2-oxoethyl) methanethioate?
The IUPAC name of S-(2-amino-2-oxoethyl) methanethioate (CID 89207904) is S-(2-amino-2-oxoethyl) methanethioate.
What is the SMILES notation for S-(2-amino-2-oxoethyl) methanethioate?
The canonical SMILES for S-(2-amino-2-oxoethyl) methanethioate is NC(=O)CSC=O.
What is the InChIKey of S-(2-amino-2-oxoethyl) methanethioate?
The InChIKey is CLTCSLZWYNFFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO2S/c4-3(6)1-7-2-5/h2H,1H2,(H2,4,6).
What are the key properties of S-(2-amino-2-oxoethyl) methanethioate?
S-(2-amino-2-oxoethyl) methanethioate has a molecular weight of 119.14 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-amino-2-oxoethyl) methanethioate is sourced from PubChem (CID 89207904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).