ethyl 2-(4-chlorophenyl)sulfanyl-2-fluorobutanoate

C12H14ClFO2S — CID 11471398

IUPACethyl 2-(4-chlorophenyl)sulfanyl-2-fluorobutanoate
SMILESCCOC(=O)C(F)(CC)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClFO2S/c1-3-12(14,11(15)16-4-2)17-10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3
InChIKeyKVHABEKLUYZOOO-UHFFFAOYSA-N
MW276.76 g/mol
LogP4.07
Rot. Bonds5

About ethyl 2-(4-chlorophenyl)sulfanyl-2-fluorobutanoate

ethyl 2-(4-chlorophenyl)sulfanyl-2-fluorobutanoate (PubChem CID 11471398) has the molecular formula C12H14ClFO2S and a molecular weight of 276.76 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)sulfanyl-2-fluorobutanoate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)sulfanyl-2-fluorobutanoate
PubChem CID11471398
Molecular FormulaC12H14ClFO2S
Molecular Weight276.76 g/mol
Exact Mass276.04
IUPAC Nameethyl 2-(4-chlorophenyl)sulfanyl-2-fluorobutanoate
SMILESCCOC(=O)C(F)(CC)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClFO2S/c1-3-12(14,11(15)16-4-2)17-10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3
InChIKeyKVHABEKLUYZOOO-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)sulfanyl-2-fluorobutanoate?
The IUPAC name of ethyl 2-(4-chlorophenyl)sulfanyl-2-fluorobutanoate (CID 11471398) is ethyl 2-(4-chlorophenyl)sulfanyl-2-fluorobutanoate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)sulfanyl-2-fluorobutanoate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)sulfanyl-2-fluorobutanoate is CCOC(=O)C(F)(CC)Sc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)sulfanyl-2-fluorobutanoate?
The InChIKey is KVHABEKLUYZOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2S/c1-3-12(14,11(15)16-4-2)17-10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)sulfanyl-2-fluorobutanoate?
ethyl 2-(4-chlorophenyl)sulfanyl-2-fluorobutanoate has a molecular weight of 276.76 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)sulfanyl-2-fluorobutanoate is sourced from PubChem (CID 11471398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).