ethyl 5-methyl-3-oxothiolane-2-carboxylate

C8H12O3S — CID 12716255

IUPACethyl 5-methyl-3-oxothiolane-2-carboxylate
SMILESCCOC(=O)C1SC(C)CC1=O
InChIInChI=1S/C8H12O3S/c1-3-11-8(10)7-6(9)4-5(2)12-7/h5,7H,3-4H2,1-2H3
InChIKeyVPHHCVUUKHWFPW-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.01
Rot. Bonds2

About ethyl 5-methyl-3-oxothiolane-2-carboxylate

ethyl 5-methyl-3-oxothiolane-2-carboxylate (PubChem CID 12716255) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is ethyl 5-methyl-3-oxothiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-oxothiolane-2-carboxylate
PubChem CID12716255
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Nameethyl 5-methyl-3-oxothiolane-2-carboxylate
SMILESCCOC(=O)C1SC(C)CC1=O
InChIInChI=1S/C8H12O3S/c1-3-11-8(10)7-6(9)4-5(2)12-7/h5,7H,3-4H2,1-2H3
InChIKeyVPHHCVUUKHWFPW-UHFFFAOYSA-N
XLogP1.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-3-oxothiane-2-carboxylate
CID 86316924
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate
CID 15830843
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
ethyl (2S,3R)-2-methyl-6-oxopiperidine-3-carboxylate
CID 125042037
diethyl (2S,5R)-thiolane-2,5-dicarboxylate
CID 66591294
diethyl 4-oxocyclohexane-1,2-dicarboxylate
CID 14062941
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
CID 22215804
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-oxothiolane-2-carboxylate?
The IUPAC name of ethyl 5-methyl-3-oxothiolane-2-carboxylate (CID 12716255) is ethyl 5-methyl-3-oxothiolane-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-oxothiolane-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-oxothiolane-2-carboxylate is CCOC(=O)C1SC(C)CC1=O.
What is the InChIKey of ethyl 5-methyl-3-oxothiolane-2-carboxylate?
The InChIKey is VPHHCVUUKHWFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-3-11-8(10)7-6(9)4-5(2)12-7/h5,7H,3-4H2,1-2H3.
What are the key properties of ethyl 5-methyl-3-oxothiolane-2-carboxylate?
ethyl 5-methyl-3-oxothiolane-2-carboxylate has a molecular weight of 188.25 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-oxothiolane-2-carboxylate is sourced from PubChem (CID 12716255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).