methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate

C10H14O5S — CID 57164692

IUPACmethyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate
SMILESCOC(=O)CCC1(C(=O)OC)CSCC1=O
InChIInChI=1S/C10H14O5S/c1-14-8(12)3-4-10(9(13)15-2)6-16-5-7(10)11/h3-6H2,1-2H3
InChIKeyDJNFQFKJCWXGSH-UHFFFAOYSA-N
MW246.28 g/mol
LogP0.41
Rot. Bonds4

About methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate

methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate (PubChem CID 57164692) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate
PubChem CID57164692
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Namemethyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate
SMILESCOC(=O)CCC1(C(=O)OC)CSCC1=O
InChIInChI=1S/C10H14O5S/c1-14-8(12)3-4-10(9(13)15-2)6-16-5-7(10)11/h3-6H2,1-2H3
InChIKeyDJNFQFKJCWXGSH-UHFFFAOYSA-N
XLogP0.41
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 ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-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

Methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate
CID 121215959
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 2-(3-methoxy-3-oxopropyl)-3-oxothiolane-2-carboxylate
CID 57312803
(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 2,2-dimethyl-3-oxo-3-(thiolan-3-yl)propanoate
CID 176838301
Ethyl 3-oxo-2-(5-oxothiolan-3-yl)butanoate
CID 252843
1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate
CID 11759842
Methyl 3-(3-methylthiolan-3-yl)-3-oxopropanoate
CID 115022687

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate?
The IUPAC name of methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate (CID 57164692) is methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate.
What is the SMILES notation for methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate?
The canonical SMILES for methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate is COC(=O)CCC1(C(=O)OC)CSCC1=O.
What is the InChIKey of methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate?
The InChIKey is DJNFQFKJCWXGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-14-8(12)3-4-10(9(13)15-2)6-16-5-7(10)11/h3-6H2,1-2H3.
What are the key properties of methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate?
methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate has a molecular weight of 246.28 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate is sourced from PubChem (CID 57164692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).