diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate

C17H23ClO5S — CID 2923934

IUPACdiethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate
SMILESCCOC(=O)C(CCOCCSc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C17H23ClO5S/c1-3-22-16(19)15(17(20)23-4-2)9-10-21-11-12-24-14-7-5-13(18)6-8-14/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyMFBZFDJBVBECBJ-UHFFFAOYSA-N
MW374.89 g/mol
LogP3.58
Rot. Bonds11

About diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate

diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate (PubChem CID 2923934) has the molecular formula C17H23ClO5S and a molecular weight of 374.89 g/mol. Its IUPAC name is diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate
PubChem CID2923934
Molecular FormulaC17H23ClO5S
Molecular Weight374.89 g/mol
Exact Mass374.10
IUPAC Namediethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate
SMILESCCOC(=O)C(CCOCCSc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C17H23ClO5S/c1-3-22-16(19)15(17(20)23-4-2)9-10-21-11-12-24-14-7-5-13(18)6-8-14/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyMFBZFDJBVBECBJ-UHFFFAOYSA-N
XLogP3.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate with MolForge

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

Launch Full Analysis

Related Compounds

diethyl 2-(2-propoxyethyl)propanedioate
CID 106454926
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
diethyl 2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanedioate
CID 25178903
diethyl 2-[2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethyl]propanedioate
CID 5347945
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
4-(4-chlorophenyl)sulfanyl-2-(ethylamino)butanamide
CID 63035351
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
[2-(4-chlorophenyl)sulfanylethylamino] butanoate
CID 91180471

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate (CID 2923934) is diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate is CCOC(=O)C(CCOCCSc1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate?
The InChIKey is MFBZFDJBVBECBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO5S/c1-3-22-16(19)15(17(20)23-4-2)9-10-21-11-12-24-14-7-5-13(18)6-8-14/h5-8,15H,3-4,9-12H2,1-2H3.
What are the key properties of diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate?
diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate has a molecular weight of 374.89 g/mol, XLogP of 3.58, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate is sourced from PubChem (CID 2923934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).