3-porphyrin-2-ylbenzenethiol

C26H16N4S — CID 175242866

IUPAC3-porphyrin-2-ylbenzenethiol
SMILESSc1cccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)c1
InChIInChI=1S/C26H16N4S/c31-24-3-1-2-16(10-24)25-14-23-13-21-7-6-19(28-21)11-17-4-5-18(27-17)12-20-8-9-22(29-20)15-26(25)30-23/h1-15,31H/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-
InChIKeyWDTBDPPDQFRYAG-MSAGHTCWSA-N
MW416.51 g/mol
LogP5.39
Rot. Bonds1

About 3-porphyrin-2-ylbenzenethiol

3-porphyrin-2-ylbenzenethiol (PubChem CID 175242866) has the molecular formula C26H16N4S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-porphyrin-2-ylbenzenethiol.

Molecular Properties

Compound Name3-porphyrin-2-ylbenzenethiol
PubChem CID175242866
Molecular FormulaC26H16N4S
Molecular Weight416.51 g/mol
Exact Mass416.11
IUPAC Name3-porphyrin-2-ylbenzenethiol
SMILESSc1cccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)c1
InChIInChI=1S/C26H16N4S/c31-24-3-1-2-16(10-24)25-14-23-13-21-7-6-19(28-21)11-17-4-5-18(27-17)12-20-8-9-22(29-20)15-26(25)30-23/h1-15,31H/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-
InChIKeyWDTBDPPDQFRYAG-MSAGHTCWSA-N
XLogP5.39
TPSA49.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-porphyrin-2-ylbenzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-porphyrin-2-ylbenzenethiol?
The IUPAC name of 3-porphyrin-2-ylbenzenethiol (CID 175242866) is 3-porphyrin-2-ylbenzenethiol.
What is the SMILES notation for 3-porphyrin-2-ylbenzenethiol?
The canonical SMILES for 3-porphyrin-2-ylbenzenethiol is Sc1cccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)c1.
What is the InChIKey of 3-porphyrin-2-ylbenzenethiol?
The InChIKey is WDTBDPPDQFRYAG-MSAGHTCWSA-N. The full InChI is InChI=1S/C26H16N4S/c31-24-3-1-2-16(10-24)25-14-23-13-21-7-6-19(28-21)11-17-4-5-18(27-17)12-20-8-9-22(29-20)15-26(25)30-23/h1-15,31H/b17-11-,18-12-,19-11-,20-12-,21-13-,22-15-,23-13-,26-15-.
What are the key properties of 3-porphyrin-2-ylbenzenethiol?
3-porphyrin-2-ylbenzenethiol has a molecular weight of 416.51 g/mol, XLogP of 5.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-porphyrin-2-ylbenzenethiol is sourced from PubChem (CID 175242866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).