ethyl (2S)-thiirane-2-carboxylate

C5H8O2S — CID 10419225

IUPACethyl (2S)-thiirane-2-carboxylate
SMILESCCOC(=O)[C@H]1CS1
InChIInChI=1S/C5H8O2S/c1-2-7-5(6)4-3-8-4/h4H,2-3H2,1H3/t4-/m1/s1
InChIKeyJJGUBIFKGODNPJ-SCSAIBSYSA-N
MW132.18 g/mol
LogP0.66
Rot. Bonds2

About ethyl (2S)-thiirane-2-carboxylate

ethyl (2S)-thiirane-2-carboxylate (PubChem CID 10419225) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is ethyl (2S)-thiirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-thiirane-2-carboxylate
PubChem CID10419225
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Nameethyl (2S)-thiirane-2-carboxylate
SMILESCCOC(=O)[C@H]1CS1
InChIInChI=1S/C5H8O2S/c1-2-7-5(6)4-3-8-4/h4H,2-3H2,1H3/t4-/m1/s1
InChIKeyJJGUBIFKGODNPJ-SCSAIBSYSA-N
XLogP0.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-thiirane-2-carboxylate?
The IUPAC name of ethyl (2S)-thiirane-2-carboxylate (CID 10419225) is ethyl (2S)-thiirane-2-carboxylate.
What is the SMILES notation for ethyl (2S)-thiirane-2-carboxylate?
The canonical SMILES for ethyl (2S)-thiirane-2-carboxylate is CCOC(=O)[C@H]1CS1.
What is the InChIKey of ethyl (2S)-thiirane-2-carboxylate?
The InChIKey is JJGUBIFKGODNPJ-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-2-7-5(6)4-3-8-4/h4H,2-3H2,1H3/t4-/m1/s1.
What are the key properties of ethyl (2S)-thiirane-2-carboxylate?
ethyl (2S)-thiirane-2-carboxylate has a molecular weight of 132.18 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-thiirane-2-carboxylate is sourced from PubChem (CID 10419225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).