S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate

C22H19NO2S2 — CID 143157732

IUPACS-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1cccc(SNc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C22H19NO2S2/c1-16(24)26-15-22(25)19-8-5-9-21(14-19)27-23-20-12-10-18(11-13-20)17-6-3-2-4-7-17/h2-14,23H,15H2,1H3
InChIKeyXBHAHDUXIAEGPZ-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.94
Rot. Bonds7

About S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate

S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate (PubChem CID 143157732) has the molecular formula C22H19NO2S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate
PubChem CID143157732
Molecular FormulaC22H19NO2S2
Molecular Weight393.53 g/mol
Exact Mass393.09
IUPAC NameS-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1cccc(SNc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C22H19NO2S2/c1-16(24)26-15-22(25)19-8-5-9-21(14-19)27-23-20-12-10-18(11-13-20)17-6-3-2-4-7-17/h2-14,23H,15H2,1H3
InChIKeyXBHAHDUXIAEGPZ-UHFFFAOYSA-N
XLogP5.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate (CID 143157732) is S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1cccc(SNc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate?
The InChIKey is XBHAHDUXIAEGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2S2/c1-16(24)26-15-22(25)19-8-5-9-21(14-19)27-23-20-12-10-18(11-13-20)17-6-3-2-4-7-17/h2-14,23H,15H2,1H3.
What are the key properties of S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate?
S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate has a molecular weight of 393.53 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate is sourced from PubChem (CID 143157732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).