S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate

C28H22O2S2 — CID 143295331

IUPACS-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate
SMILESO=C(Sc1ccccc1)c1ccc(CCc2ccc(C(=O)Sc3ccccc3)cc2)cc1
InChIInChI=1S/C28H22O2S2/c29-27(31-25-7-3-1-4-8-25)23-17-13-21(14-18-23)11-12-22-15-19-24(20-16-22)28(30)32-26-9-5-2-6-10-26/h1-10,13-20H,11-12H2
InChIKeyCOPDMIQMPUOJMR-UHFFFAOYSA-N
MW454.62 g/mol
LogP7.34
Rot. Bonds7

About S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate

S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate (PubChem CID 143295331) has the molecular formula C28H22O2S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate.

Molecular Properties

Compound NameS-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate
PubChem CID143295331
Molecular FormulaC28H22O2S2
Molecular Weight454.62 g/mol
Exact Mass454.11
IUPAC NameS-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate
SMILESO=C(Sc1ccccc1)c1ccc(CCc2ccc(C(=O)Sc3ccccc3)cc2)cc1
InChIInChI=1S/C28H22O2S2/c29-27(31-25-7-3-1-4-8-25)23-17-13-21(14-18-23)11-12-22-15-19-24(20-16-22)28(30)32-26-9-5-2-6-10-26/h1-10,13-20H,11-12H2
InChIKeyCOPDMIQMPUOJMR-UHFFFAOYSA-N
XLogP7.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-S,4-S-diphenyl benzene-1,4-dicarbothioate
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CID 86014227
S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate
CID 569413
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CID 3008754
2,2-dimethyl-1-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenyl]propan-1-one
CID 155310115
S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate
CID 102208817
S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate
CID 143295324
S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate
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CID 54586982

Frequently Asked Questions

What is the IUPAC name of S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate?
The IUPAC name of S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate (CID 143295331) is S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate.
What is the SMILES notation for S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate?
The canonical SMILES for S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate is O=C(Sc1ccccc1)c1ccc(CCc2ccc(C(=O)Sc3ccccc3)cc2)cc1.
What is the InChIKey of S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate?
The InChIKey is COPDMIQMPUOJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O2S2/c29-27(31-25-7-3-1-4-8-25)23-17-13-21(14-18-23)11-12-22-15-19-24(20-16-22)28(30)32-26-9-5-2-6-10-26/h1-10,13-20H,11-12H2.
What are the key properties of S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate?
S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate has a molecular weight of 454.62 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate is sourced from PubChem (CID 143295331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).