methyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate

C10H14O4S — CID 164646658

IUPACmethyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate
SMILESCOC(=O)C1C(=O)COC1C1CCSC1
InChIInChI=1S/C10H14O4S/c1-13-10(12)8-7(11)4-14-9(8)6-2-3-15-5-6/h6,8-9H,2-5H2,1H3
InChIKeyNDQPSJXKNLCLGG-UHFFFAOYSA-N
MW230.28 g/mol
LogP0.50
Rot. Bonds2

About methyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate

methyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate (PubChem CID 164646658) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is methyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate
PubChem CID164646658
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Namemethyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate
SMILESCOC(=O)C1C(=O)COC1C1CCSC1
InChIInChI=1S/C10H14O4S/c1-13-10(12)8-7(11)4-14-9(8)6-2-3-15-5-6/h6,8-9H,2-5H2,1H3
InChIKeyNDQPSJXKNLCLGG-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate?
The IUPAC name of methyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate (CID 164646658) is methyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate?
The canonical SMILES for methyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate is COC(=O)C1C(=O)COC1C1CCSC1.
What is the InChIKey of methyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate?
The InChIKey is NDQPSJXKNLCLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-13-10(12)8-7(11)4-14-9(8)6-2-3-15-5-6/h6,8-9H,2-5H2,1H3.
What are the key properties of methyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate?
methyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate has a molecular weight of 230.28 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate is sourced from PubChem (CID 164646658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).