1-S,4-S-diphenyl benzene-1,4-dicarbothioate

C20H14O2S2 — CID 15851968

IUPAC1-S,4-S-diphenyl benzene-1,4-dicarbothioate
SMILESO=C(Sc1ccccc1)c1ccc(C(=O)Sc2ccccc2)cc1
InChIInChI=1S/C20H14O2S2/c21-19(23-17-7-3-1-4-8-17)15-11-13-16(14-12-15)20(22)24-18-9-5-2-6-10-18/h1-14H
InChIKeyWIKNZKRABDVIOO-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.55
Rot. Bonds4

About 1-S,4-S-diphenyl benzene-1,4-dicarbothioate

1-S,4-S-diphenyl benzene-1,4-dicarbothioate (PubChem CID 15851968) has the molecular formula C20H14O2S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-S,4-S-diphenyl benzene-1,4-dicarbothioate.

Molecular Properties

Compound Name1-S,4-S-diphenyl benzene-1,4-dicarbothioate
PubChem CID15851968
Molecular FormulaC20H14O2S2
Molecular Weight350.46 g/mol
Exact Mass350.04
IUPAC Name1-S,4-S-diphenyl benzene-1,4-dicarbothioate
SMILESO=C(Sc1ccccc1)c1ccc(C(=O)Sc2ccccc2)cc1
InChIInChI=1S/C20H14O2S2/c21-19(23-17-7-3-1-4-8-17)15-11-13-16(14-12-15)20(22)24-18-9-5-2-6-10-18/h1-14H
InChIKeyWIKNZKRABDVIOO-UHFFFAOYSA-N
XLogP5.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.55
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

S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate
CID 143295331
S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate
CID 569413
S-phenyl 4-propylbenzenecarbothioate
CID 139896746
S-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate
CID 59592619
S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate
CID 143295324
S-amino benzenecarbothioate
CID 569822
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
S-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate
CID 21151468
S-phenyl 3-nitrobenzenecarbothioate
CID 11219131
(Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one
CID 2267014
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate
CID 15577914

Frequently Asked Questions

What is the IUPAC name of 1-S,4-S-diphenyl benzene-1,4-dicarbothioate?
The IUPAC name of 1-S,4-S-diphenyl benzene-1,4-dicarbothioate (CID 15851968) is 1-S,4-S-diphenyl benzene-1,4-dicarbothioate.
What is the SMILES notation for 1-S,4-S-diphenyl benzene-1,4-dicarbothioate?
The canonical SMILES for 1-S,4-S-diphenyl benzene-1,4-dicarbothioate is O=C(Sc1ccccc1)c1ccc(C(=O)Sc2ccccc2)cc1.
What is the InChIKey of 1-S,4-S-diphenyl benzene-1,4-dicarbothioate?
The InChIKey is WIKNZKRABDVIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2S2/c21-19(23-17-7-3-1-4-8-17)15-11-13-16(14-12-15)20(22)24-18-9-5-2-6-10-18/h1-14H.
What are the key properties of 1-S,4-S-diphenyl benzene-1,4-dicarbothioate?
1-S,4-S-diphenyl benzene-1,4-dicarbothioate has a molecular weight of 350.46 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,4-S-diphenyl benzene-1,4-dicarbothioate is sourced from PubChem (CID 15851968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).