3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid

C11H11ClO4S — CID 106469997

IUPAC3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)s2)COCCC1=O
InChIInChI=1S/C11H11ClO4S/c12-9-2-1-7(17-9)5-11(10(14)15)6-16-4-3-8(11)13/h1-2H,3-6H2,(H,14,15)
InChIKeyCCPMHUOWNSIJNW-UHFFFAOYSA-N
MW274.72 g/mol
LogP2.00
Rot. Bonds3

About 3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid

3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106469997) has the molecular formula C11H11ClO4S and a molecular weight of 274.72 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid
PubChem CID106469997
Molecular FormulaC11H11ClO4S
Molecular Weight274.72 g/mol
Exact Mass274.01
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)s2)COCCC1=O
InChIInChI=1S/C11H11ClO4S/c12-9-2-1-7(17-9)5-11(10(14)15)6-16-4-3-8(11)13/h1-2H,3-6H2,(H,14,15)
InChIKeyCCPMHUOWNSIJNW-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469942
3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470131
3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469999
3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469866
4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]oxane-3-carboxylic acid
CID 106470064
3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469992
3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470096
4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65406590
3-[(5-chlorothiophen-2-yl)methyl]oxolan-3-ol
CID 65146101
[3-[(5-chlorothiophen-2-yl)methyl]oxetan-3-yl]methanol
CID 116930330
3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid
CID 106470105
2-[(5-chlorothiophen-2-yl)methyl]thiolane-2-carboxylic acid
CID 83173851

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid (CID 106469997) is 3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid is O=C(O)C1(Cc2ccc(Cl)s2)COCCC1=O.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is CCPMHUOWNSIJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4S/c12-9-2-1-7(17-9)5-11(10(14)15)6-16-4-3-8(11)13/h1-2H,3-6H2,(H,14,15).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid?
3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 274.72 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106469997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).