3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid

C10H14O5S — CID 13042140

IUPAC3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid
SMILESCOC(=O)C1(CCC(=O)O)CSCCC1=O
InChIInChI=1S/C10H14O5S/c1-15-9(14)10(4-2-8(12)13)6-16-5-3-7(10)11/h2-6H2,1H3,(H,12,13)
InChIKeyHNMNVPWSKRLDMZ-UHFFFAOYSA-N
MW246.28 g/mol
LogP0.72
Rot. Bonds4

About 3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid

3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid (PubChem CID 13042140) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is 3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid
PubChem CID13042140
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid
SMILESCOC(=O)C1(CCC(=O)O)CSCCC1=O
InChIInChI=1S/C10H14O5S/c1-15-9(14)10(4-2-8(12)13)6-16-5-3-7(10)11/h2-6H2,1H3,(H,12,13)
InChIKeyHNMNVPWSKRLDMZ-UHFFFAOYSA-N
XLogP0.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid 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

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
4-(2-Carboxy-2-methylpropanoyl)-4-methylthietane-2-carboxylic acid
CID 145797529
Methyl 4-oxo-3-(3-oxopropyl)thiane-3-carboxylate
CID 100932189
3-(2-Methylsulfanylethyl)-4-oxooxane-3-carboxylic acid
CID 106469932
3-(3-Ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid
CID 106470089
3-(2-Ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid
CID 106470137

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid?
The IUPAC name of 3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid (CID 13042140) is 3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid.
What is the SMILES notation for 3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid?
The canonical SMILES for 3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid is COC(=O)C1(CCC(=O)O)CSCCC1=O.
What is the InChIKey of 3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid?
The InChIKey is HNMNVPWSKRLDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-15-9(14)10(4-2-8(12)13)6-16-5-3-7(10)11/h2-6H2,1H3,(H,12,13).
What are the key properties of 3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid?
3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid has a molecular weight of 246.28 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxycarbonyl-4-oxothian-3-yl)propanoic acid is sourced from PubChem (CID 13042140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).