ethyl thiirane-2-carboxylate

C5H8O2S — CID 12518686

IUPACethyl thiirane-2-carboxylate
SMILESCCOC(=O)C1CS1
InChIInChI=1S/C5H8O2S/c1-2-7-5(6)4-3-8-4/h4H,2-3H2,1H3
InChIKeyJJGUBIFKGODNPJ-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.66
Rot. Bonds2

About ethyl thiirane-2-carboxylate

ethyl thiirane-2-carboxylate (PubChem CID 12518686) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is ethyl thiirane-2-carboxylate.

Molecular Properties

Compound Nameethyl thiirane-2-carboxylate
PubChem CID12518686
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Nameethyl thiirane-2-carboxylate
SMILESCCOC(=O)C1CS1
InChIInChI=1S/C5H8O2S/c1-2-7-5(6)4-3-8-4/h4H,2-3H2,1H3
InChIKeyJJGUBIFKGODNPJ-UHFFFAOYSA-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'}

Analyze ethyl thiirane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (2S,5R)-thiolane-2,5-dicarboxylate
CID 66591294
ethyl 2,2-dimethyl-1,3-thiazolidine-5-carboxylate
CID 10420016
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
diethyl (4S,5S)-1,3-dioxolane-4,5-dicarboxylate
CID 6941512
ethyl 2-propanoylcyclopropane-1-carboxylate
CID 59593706
trans-ethyl (1R,2R)-2-propanoylcyclopropane-1-carboxylate
CID 67601467
2-ethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 57312911
ethyl 2,3-dihydrothiophene-3-carboxylate
CID 13430681
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 1,3-thiazolidine-2-carboxylate;hydrochloride
CID 55278769

Frequently Asked Questions

What is the IUPAC name of ethyl thiirane-2-carboxylate?
The IUPAC name of ethyl thiirane-2-carboxylate (CID 12518686) is ethyl thiirane-2-carboxylate.
What is the SMILES notation for ethyl thiirane-2-carboxylate?
The canonical SMILES for ethyl thiirane-2-carboxylate is CCOC(=O)C1CS1.
What is the InChIKey of ethyl thiirane-2-carboxylate?
The InChIKey is JJGUBIFKGODNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-2-7-5(6)4-3-8-4/h4H,2-3H2,1H3.
What are the key properties of ethyl thiirane-2-carboxylate?
ethyl 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 thiirane-2-carboxylate is sourced from PubChem (CID 12518686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).