2,3-diphenylbenzene-1,4-dicarbothioic S-acid

C20H14O2S2 — CID 21461059

IUPAC2,3-diphenylbenzene-1,4-dicarbothioic S-acid
SMILESO=C(S)c1ccc(C(=O)S)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H14O2S2/c21-19(23)15-11-12-16(20(22)24)18(14-9-5-2-6-10-14)17(15)13-7-3-1-4-8-13/h1-12H,(H,21,23)(H,22,24)
InChIKeyFQYHSCPHOWQODC-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.16
Rot. Bonds4

About 2,3-diphenylbenzene-1,4-dicarbothioic S-acid

2,3-diphenylbenzene-1,4-dicarbothioic S-acid (PubChem CID 21461059) has the molecular formula C20H14O2S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2,3-diphenylbenzene-1,4-dicarbothioic S-acid.

Molecular Properties

Compound Name2,3-diphenylbenzene-1,4-dicarbothioic S-acid
PubChem CID21461059
Molecular FormulaC20H14O2S2
Molecular Weight350.46 g/mol
Exact Mass350.04
IUPAC Name2,3-diphenylbenzene-1,4-dicarbothioic S-acid
SMILESO=C(S)c1ccc(C(=O)S)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C20H14O2S2/c21-19(23)15-11-12-16(20(22)24)18(14-9-5-2-6-10-14)17(15)13-7-3-1-4-8-13/h1-12H,(H,21,23)(H,22,24)
InChIKeyFQYHSCPHOWQODC-UHFFFAOYSA-N
XLogP5.16
TPSA34.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-diphenylbenzene-1,4-dicarbothioic S-acid?
The IUPAC name of 2,3-diphenylbenzene-1,4-dicarbothioic S-acid (CID 21461059) is 2,3-diphenylbenzene-1,4-dicarbothioic S-acid.
What is the SMILES notation for 2,3-diphenylbenzene-1,4-dicarbothioic S-acid?
The canonical SMILES for 2,3-diphenylbenzene-1,4-dicarbothioic S-acid is O=C(S)c1ccc(C(=O)S)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2,3-diphenylbenzene-1,4-dicarbothioic S-acid?
The InChIKey is FQYHSCPHOWQODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2S2/c21-19(23)15-11-12-16(20(22)24)18(14-9-5-2-6-10-14)17(15)13-7-3-1-4-8-13/h1-12H,(H,21,23)(H,22,24).
What are the key properties of 2,3-diphenylbenzene-1,4-dicarbothioic S-acid?
2,3-diphenylbenzene-1,4-dicarbothioic S-acid has a molecular weight of 350.46 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenylbenzene-1,4-dicarbothioic S-acid is sourced from PubChem (CID 21461059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).