methyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate

C10H14O5S — CID 57312803

IUPACmethyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate
SMILESCOC(=O)CCC1(C(=O)OC)SCCC1=O
InChIInChI=1S/C10H14O5S/c1-14-8(12)3-5-10(9(13)15-2)7(11)4-6-16-10/h3-6H2,1-2H3
InChIKeyHAMAERBODUQPAT-UHFFFAOYSA-N
MW246.28 g/mol
LogP0.56
Rot. Bonds4

About methyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate

methyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate (PubChem CID 57312803) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is methyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate
PubChem CID57312803
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Namemethyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate
SMILESCOC(=O)CCC1(C(=O)OC)SCCC1=O
InChIInChI=1S/C10H14O5S/c1-14-8(12)3-5-10(9(13)15-2)7(11)4-6-16-10/h3-6H2,1-2H3
InChIKeyHAMAERBODUQPAT-UHFFFAOYSA-N
XLogP0.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-oxo-5-propylthiolane-3-carboxylate
CID 13286145
Methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate
CID 121215959
Methyl 3-(2-methyl-3-oxothiolan-2-yl)propanoate
CID 76764561
3-(3-Methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylic acid
CID 22155018
2-(3-Methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid
CID 22155020
Methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate
CID 57164692
(3R)-3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylic acid
CID 70362772
(3S)-3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylic acid
CID 70362773
(2R)-2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid
CID 70362798
(2S)-2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylic acid
CID 70362799
Methyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate
CID 80638061
methyl 3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanoate
CID 12996381

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate?
The IUPAC name of methyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate (CID 57312803) is methyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate.
What is the SMILES notation for methyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate?
The canonical SMILES for methyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate is COC(=O)CCC1(C(=O)OC)SCCC1=O.
What is the InChIKey of methyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate?
The InChIKey is HAMAERBODUQPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-14-8(12)3-5-10(9(13)15-2)7(11)4-6-16-10/h3-6H2,1-2H3.
What are the key properties of methyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate?
methyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate has a molecular weight of 246.28 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate is sourced from PubChem (CID 57312803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).