3,4,5-triphenylthiophene-2-thiol

C22H16S2 — CID 69118913

IUPAC3,4,5-triphenylthiophene-2-thiol
SMILESSc1sc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H16S2/c23-22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(24-22)18-14-8-3-9-15-18/h1-15,23H
InChIKeyOQSGEVQKKYULBL-UHFFFAOYSA-N
MW344.50 g/mol
LogP7.04
Rot. Bonds3

About 3,4,5-triphenylthiophene-2-thiol

3,4,5-triphenylthiophene-2-thiol (PubChem CID 69118913) has the molecular formula C22H16S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3,4,5-triphenylthiophene-2-thiol.

Molecular Properties

Compound Name3,4,5-triphenylthiophene-2-thiol
PubChem CID69118913
Molecular FormulaC22H16S2
Molecular Weight344.50 g/mol
Exact Mass344.07
IUPAC Name3,4,5-triphenylthiophene-2-thiol
SMILESSc1sc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H16S2/c23-22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(24-22)18-14-8-3-9-15-18/h1-15,23H
InChIKeyOQSGEVQKKYULBL-UHFFFAOYSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-triphenylthiophene-2-thiol?
The IUPAC name of 3,4,5-triphenylthiophene-2-thiol (CID 69118913) is 3,4,5-triphenylthiophene-2-thiol.
What is the SMILES notation for 3,4,5-triphenylthiophene-2-thiol?
The canonical SMILES for 3,4,5-triphenylthiophene-2-thiol is Sc1sc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3,4,5-triphenylthiophene-2-thiol?
The InChIKey is OQSGEVQKKYULBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16S2/c23-22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(24-22)18-14-8-3-9-15-18/h1-15,23H.
What are the key properties of 3,4,5-triphenylthiophene-2-thiol?
3,4,5-triphenylthiophene-2-thiol has a molecular weight of 344.50 g/mol, XLogP of 7.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triphenylthiophene-2-thiol is sourced from PubChem (CID 69118913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).