ethyl 2-[chloro(difluoro)methyl]sulfanyl-3-oxobutanoate

C7H9ClF2O3S — CID 14144957

IUPACethyl 2-[chloro(difluoro)methyl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)C(SC(F)(F)Cl)C(C)=O
InChIInChI=1S/C7H9ClF2O3S/c1-3-13-6(12)5(4(2)11)14-7(8,9)10/h5H,3H2,1-2H3
InChIKeySSLFSAXZRUPXQS-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.03
Rot. Bonds5

About ethyl 2-[chloro(difluoro)methyl]sulfanyl-3-oxobutanoate

ethyl 2-[chloro(difluoro)methyl]sulfanyl-3-oxobutanoate (PubChem CID 14144957) has the molecular formula C7H9ClF2O3S and a molecular weight of 246.66 g/mol. Its IUPAC name is ethyl 2-[chloro(difluoro)methyl]sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[chloro(difluoro)methyl]sulfanyl-3-oxobutanoate
PubChem CID14144957
Molecular FormulaC7H9ClF2O3S
Molecular Weight246.66 g/mol
Exact Mass245.99
IUPAC Nameethyl 2-[chloro(difluoro)methyl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)C(SC(F)(F)Cl)C(C)=O
InChIInChI=1S/C7H9ClF2O3S/c1-3-13-6(12)5(4(2)11)14-7(8,9)10/h5H,3H2,1-2H3
InChIKeySSLFSAXZRUPXQS-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[chloro(difluoro)methyl]sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 2-[chloro(difluoro)methyl]sulfanyl-3-oxobutanoate (CID 14144957) is ethyl 2-[chloro(difluoro)methyl]sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[chloro(difluoro)methyl]sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-[chloro(difluoro)methyl]sulfanyl-3-oxobutanoate is CCOC(=O)C(SC(F)(F)Cl)C(C)=O.
What is the InChIKey of ethyl 2-[chloro(difluoro)methyl]sulfanyl-3-oxobutanoate?
The InChIKey is SSLFSAXZRUPXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF2O3S/c1-3-13-6(12)5(4(2)11)14-7(8,9)10/h5H,3H2,1-2H3.
What are the key properties of ethyl 2-[chloro(difluoro)methyl]sulfanyl-3-oxobutanoate?
ethyl 2-[chloro(difluoro)methyl]sulfanyl-3-oxobutanoate has a molecular weight of 246.66 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[chloro(difluoro)methyl]sulfanyl-3-oxobutanoate is sourced from PubChem (CID 14144957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).