S-(methylcarbamoyloxymethyl) ethanethioate

C5H9NO3S — CID 144519911

IUPACS-(methylcarbamoyloxymethyl) ethanethioate
SMILESCNC(=O)OCSC(C)=O
InChIInChI=1S/C5H9NO3S/c1-4(7)10-3-9-5(8)6-2/h3H2,1-2H3,(H,6,8)
InChIKeyGWKMBFGGKNOLJF-UHFFFAOYSA-N
MW163.20 g/mol
LogP0.58
Rot. Bonds2

About S-(methylcarbamoyloxymethyl) ethanethioate

S-(methylcarbamoyloxymethyl) ethanethioate (PubChem CID 144519911) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is S-(methylcarbamoyloxymethyl) ethanethioate.

Molecular Properties

Compound NameS-(methylcarbamoyloxymethyl) ethanethioate
PubChem CID144519911
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC NameS-(methylcarbamoyloxymethyl) ethanethioate
SMILESCNC(=O)OCSC(C)=O
InChIInChI=1S/C5H9NO3S/c1-4(7)10-3-9-5(8)6-2/h3H2,1-2H3,(H,6,8)
InChIKeyGWKMBFGGKNOLJF-UHFFFAOYSA-N
XLogP0.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(methylcarbamoyloxymethyl) ethanethioate?
The IUPAC name of S-(methylcarbamoyloxymethyl) ethanethioate (CID 144519911) is S-(methylcarbamoyloxymethyl) ethanethioate.
What is the SMILES notation for S-(methylcarbamoyloxymethyl) ethanethioate?
The canonical SMILES for S-(methylcarbamoyloxymethyl) ethanethioate is CNC(=O)OCSC(C)=O.
What is the InChIKey of S-(methylcarbamoyloxymethyl) ethanethioate?
The InChIKey is GWKMBFGGKNOLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-4(7)10-3-9-5(8)6-2/h3H2,1-2H3,(H,6,8).
What are the key properties of S-(methylcarbamoyloxymethyl) ethanethioate?
S-(methylcarbamoyloxymethyl) ethanethioate has a molecular weight of 163.20 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methylcarbamoyloxymethyl) ethanethioate is sourced from PubChem (CID 144519911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).