ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate

C16H15ClO3S — CID 11759095

IUPACethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClO3S/c1-2-19-16(18)11-21-15-9-7-14(8-10-15)20-13-5-3-12(17)4-6-13/h3-10H,2,11H2,1H3
InChIKeyLAKFTOVKYBHAHH-UHFFFAOYSA-N
MW322.81 g/mol
LogP4.79
Rot. Bonds6

About ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate

ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate (PubChem CID 11759095) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate
PubChem CID11759095
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Nameethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClO3S/c1-2-19-16(18)11-21-15-9-7-14(8-10-15)20-13-5-3-12(17)4-6-13/h3-10H,2,11H2,1H3
InChIKeyLAKFTOVKYBHAHH-UHFFFAOYSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate (CID 11759095) is ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate is CCOC(=O)CSc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate?
The InChIKey is LAKFTOVKYBHAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-2-19-16(18)11-21-15-9-7-14(8-10-15)20-13-5-3-12(17)4-6-13/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate?
ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate has a molecular weight of 322.81 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfanylacetate is sourced from PubChem (CID 11759095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).