ethyl (3R)-4-oxothiane-3-carboxylate

C8H12O3S — CID 36691272

IUPACethyl (3R)-4-oxothiane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCC1=O
InChIInChI=1S/C8H12O3S/c1-2-11-8(10)6-5-12-4-3-7(6)9/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyFXADJIANKOBZGT-ZCFIWIBFSA-N
MW188.25 g/mol
LogP0.87
Rot. Bonds2

About ethyl (3R)-4-oxothiane-3-carboxylate

ethyl (3R)-4-oxothiane-3-carboxylate (PubChem CID 36691272) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is ethyl (3R)-4-oxothiane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-4-oxothiane-3-carboxylate
PubChem CID36691272
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Nameethyl (3R)-4-oxothiane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCC1=O
InChIInChI=1S/C8H12O3S/c1-2-11-8(10)6-5-12-4-3-7(6)9/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyFXADJIANKOBZGT-ZCFIWIBFSA-N
XLogP0.87
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 ≤ 50.87
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

Methyl 4-oxothiane-3-carboxylate
CID 10374916
1,4-Anhydro-2,5-dideoxy-2-(methoxycarbonyl)-1-thiopent-3-ulose
CID 12658698
Ethyl 2-methyl-3-oxothiane-2-carboxylate
CID 155820031
Ethyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
CID 18434481
Propyl 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylate
CID 18434742
Methyl 3-methyl-4-oxothiane-3-carboxylate
CID 290023
Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate
CID 256936
Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458299
ethyl 3-oxotetrahydro-2H-thiopyran-2-carboxylate
CID 12269128
Methyl 1,4-dioxothiane-3-carboxylate
CID 13253174
Ethyl 3-oxo-2-[(propylsulfanyl)methyl]butanoate
CID 138376815
Ethyl 2-[(butylsulfanyl)methyl]-3-oxobutanoate
CID 138376840

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-oxothiane-3-carboxylate?
The IUPAC name of ethyl (3R)-4-oxothiane-3-carboxylate (CID 36691272) is ethyl (3R)-4-oxothiane-3-carboxylate.
What is the SMILES notation for ethyl (3R)-4-oxothiane-3-carboxylate?
The canonical SMILES for ethyl (3R)-4-oxothiane-3-carboxylate is CCOC(=O)[C@@H]1CSCCC1=O.
What is the InChIKey of ethyl (3R)-4-oxothiane-3-carboxylate?
The InChIKey is FXADJIANKOBZGT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-11-8(10)6-5-12-4-3-7(6)9/h6H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of ethyl (3R)-4-oxothiane-3-carboxylate?
ethyl (3R)-4-oxothiane-3-carboxylate has a molecular weight of 188.25 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-oxothiane-3-carboxylate is sourced from PubChem (CID 36691272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).