S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate

C26H18O2S3 — CID 569413

IUPACS-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate
SMILESO=C(Sc1ccc(Sc2ccc(SC(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C26H18O2S3/c27-25(19-7-3-1-4-8-19)30-23-15-11-21(12-16-23)29-22-13-17-24(18-14-22)31-26(28)20-9-5-2-6-10-20/h1-18H
InChIKeySYRWONBRNGOILU-UHFFFAOYSA-N
MW458.63 g/mol
LogP7.70
Rot. Bonds6

About S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate

S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate (PubChem CID 569413) has the molecular formula C26H18O2S3 and a molecular weight of 458.63 g/mol. Its IUPAC name is S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate
PubChem CID569413
Molecular FormulaC26H18O2S3
Molecular Weight458.63 g/mol
Exact Mass458.05
IUPAC NameS-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate
SMILESO=C(Sc1ccc(Sc2ccc(SC(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C26H18O2S3/c27-25(19-7-3-1-4-8-19)30-23-15-11-21(12-16-23)29-22-13-17-24(18-14-22)31-26(28)20-9-5-2-6-10-20/h1-18H
InChIKeySYRWONBRNGOILU-UHFFFAOYSA-N
XLogP7.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
bis(diphenylmethanone);phenylsulfanylbenzene
CID 159073316
S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate
CID 143295331
S-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate
CID 59592619
S-[4-[4-(3,5-ditert-butylbenzoyl)sulfanylphenyl]sulfanylphenyl] 3,5-ditert-butylbenzenecarbothioate
CID 2828997
2-oxo-2-(4-phenylsulfanylphenyl)acetic acid
CID 59163537
phenylsulfanylbenzene;urea
CID 161199097
S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate
CID 143295324
S-phenyl 4-propylbenzenecarbothioate
CID 139896746
S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate
CID 15577914
(4-benzoylsulfanylpyrazol-1-yl)thallium
CID 142536006
S-amino benzenecarbothioate
CID 569822

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate?
The IUPAC name of S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate (CID 569413) is S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate.
What is the SMILES notation for S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate?
The canonical SMILES for S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate is O=C(Sc1ccc(Sc2ccc(SC(=O)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate?
The InChIKey is SYRWONBRNGOILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O2S3/c27-25(19-7-3-1-4-8-19)30-23-15-11-21(12-16-23)29-22-13-17-24(18-14-22)31-26(28)20-9-5-2-6-10-20/h1-18H.
What are the key properties of S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate?
S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate has a molecular weight of 458.63 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate is sourced from PubChem (CID 569413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).