benzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate

C22H26O4S2 — CID 175282193

IUPACbenzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate
SMILESCCOC(=O)C(CCc1ccccc1)C(=O)OCC.S=C(S)c1ccccc1
InChIInChI=1S/C15H20O4.C7H6S2/c1-3-18-14(16)13(15(17)19-4-2)11-10-12-8-6-5-7-9-12;8-7(9)6-4-2-1-3-5-6/h5-9,13H,3-4,10-11H2,1-2H3;1-5H,(H,8,9)
InChIKeyPVJIQABGHUPJRY-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.65
Rot. Bonds8

About benzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate

benzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate (PubChem CID 175282193) has the molecular formula C22H26O4S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is benzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate.

Molecular Properties

Compound Namebenzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate
PubChem CID175282193
Molecular FormulaC22H26O4S2
Molecular Weight418.58 g/mol
Exact Mass418.13
IUPAC Namebenzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate
SMILESCCOC(=O)C(CCc1ccccc1)C(=O)OCC.S=C(S)c1ccccc1
InChIInChI=1S/C15H20O4.C7H6S2/c1-3-18-14(16)13(15(17)19-4-2)11-10-12-8-6-5-7-9-12;8-7(9)6-4-2-1-3-5-6/h5-9,13H,3-4,10-11H2,1-2H3;1-5H,(H,8,9)
InChIKeyPVJIQABGHUPJRY-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze benzenecarbodithioic acid;diethyl 2-(2-phenylethyl)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

ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
diethyl 2-[2-[4-[4-[benzyl(dimethyl)silyl]butyl]phenyl]ethyl]propanedioate
CID 139768120
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212

Frequently Asked Questions

What is the IUPAC name of benzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate?
The IUPAC name of benzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate (CID 175282193) is benzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate.
What is the SMILES notation for benzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate?
The canonical SMILES for benzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate is CCOC(=O)C(CCc1ccccc1)C(=O)OCC.S=C(S)c1ccccc1.
What is the InChIKey of benzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate?
The InChIKey is PVJIQABGHUPJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4.C7H6S2/c1-3-18-14(16)13(15(17)19-4-2)11-10-12-8-6-5-7-9-12;8-7(9)6-4-2-1-3-5-6/h5-9,13H,3-4,10-11H2,1-2H3;1-5H,(H,8,9).
What are the key properties of benzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate?
benzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate has a molecular weight of 418.58 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbodithioic acid;diethyl 2-(2-phenylethyl)propanedioate is sourced from PubChem (CID 175282193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).