ethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate

C18H19ClO2S — CID 54363474

IUPACethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate
SMILESCCOC(=O)CCC(Cl)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C18H19ClO2S/c1-2-21-18(20)13-12-17(19)14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3
InChIKeyUOCXHDRIAAHGLJ-UHFFFAOYSA-N
MW334.87 g/mol
LogP5.46
Rot. Bonds7

About ethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate

ethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate (PubChem CID 54363474) has the molecular formula C18H19ClO2S and a molecular weight of 334.87 g/mol. Its IUPAC name is ethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate
PubChem CID54363474
Molecular FormulaC18H19ClO2S
Molecular Weight334.87 g/mol
Exact Mass334.08
IUPAC Nameethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate
SMILESCCOC(=O)CCC(Cl)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C18H19ClO2S/c1-2-21-18(20)13-12-17(19)14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3
InChIKeyUOCXHDRIAAHGLJ-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.87
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate?
The IUPAC name of ethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate (CID 54363474) is ethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate.
What is the SMILES notation for ethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate?
The canonical SMILES for ethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate is CCOC(=O)CCC(Cl)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of ethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate?
The InChIKey is UOCXHDRIAAHGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2S/c1-2-21-18(20)13-12-17(19)14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3.
What are the key properties of ethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate?
ethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate has a molecular weight of 334.87 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-4-(4-phenylsulfanylphenyl)butanoate is sourced from PubChem (CID 54363474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).