2-[2,3,4,5-tetrakis(2-sulfanylphenyl)phenyl]benzenethiol

C36H26S5 — CID 91556888

IUPAC2-[2,3,4,5-tetrakis(2-sulfanylphenyl)phenyl]benzenethiol
SMILESSc1ccccc1-c1cc(-c2ccccc2S)c(-c2ccccc2S)c(-c2ccccc2S)c1-c1ccccc1S
InChIInChI=1S/C36H26S5/c37-29-16-6-1-11-22(29)27-21-28(23-12-2-7-17-30(23)38)35(25-14-4-9-19-32(25)40)36(26-15-5-10-20-33(26)41)34(27)24-13-3-8-18-31(24)39/h1-21,37-41H
InChIKeyRFTMOAAAIAAWMM-UHFFFAOYSA-N
MW618.94 g/mol
LogP11.47
Rot. Bonds5

About 2-[2,3,4,5-tetrakis(2-sulfanylphenyl)phenyl]benzenethiol

2-[2,3,4,5-tetrakis(2-sulfanylphenyl)phenyl]benzenethiol (PubChem CID 91556888) has the molecular formula C36H26S5 and a molecular weight of 618.94 g/mol. Its IUPAC name is 2-[2,3,4,5-tetrakis(2-sulfanylphenyl)phenyl]benzenethiol.

Molecular Properties

Compound Name2-[2,3,4,5-tetrakis(2-sulfanylphenyl)phenyl]benzenethiol
PubChem CID91556888
Molecular FormulaC36H26S5
Molecular Weight618.94 g/mol
Exact Mass618.06
IUPAC Name2-[2,3,4,5-tetrakis(2-sulfanylphenyl)phenyl]benzenethiol
SMILESSc1ccccc1-c1cc(-c2ccccc2S)c(-c2ccccc2S)c(-c2ccccc2S)c1-c1ccccc1S
InChIInChI=1S/C36H26S5/c37-29-16-6-1-11-22(29)27-21-28(23-12-2-7-17-30(23)38)35(25-14-4-9-19-32(25)40)36(26-15-5-10-20-33(26)41)34(27)24-13-3-8-18-31(24)39/h1-21,37-41H
InChIKeyRFTMOAAAIAAWMM-UHFFFAOYSA-N
XLogP11.47
TPSA0.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.94
LogP ≤ 511.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 2-[2,3,4,5-tetrakis(2-sulfanylphenyl)phenyl]benzenethiol?
The IUPAC name of 2-[2,3,4,5-tetrakis(2-sulfanylphenyl)phenyl]benzenethiol (CID 91556888) is 2-[2,3,4,5-tetrakis(2-sulfanylphenyl)phenyl]benzenethiol.
What is the SMILES notation for 2-[2,3,4,5-tetrakis(2-sulfanylphenyl)phenyl]benzenethiol?
The canonical SMILES for 2-[2,3,4,5-tetrakis(2-sulfanylphenyl)phenyl]benzenethiol is Sc1ccccc1-c1cc(-c2ccccc2S)c(-c2ccccc2S)c(-c2ccccc2S)c1-c1ccccc1S.
What is the InChIKey of 2-[2,3,4,5-tetrakis(2-sulfanylphenyl)phenyl]benzenethiol?
The InChIKey is RFTMOAAAIAAWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26S5/c37-29-16-6-1-11-22(29)27-21-28(23-12-2-7-17-30(23)38)35(25-14-4-9-19-32(25)40)36(26-15-5-10-20-33(26)41)34(27)24-13-3-8-18-31(24)39/h1-21,37-41H.
What are the key properties of 2-[2,3,4,5-tetrakis(2-sulfanylphenyl)phenyl]benzenethiol?
2-[2,3,4,5-tetrakis(2-sulfanylphenyl)phenyl]benzenethiol has a molecular weight of 618.94 g/mol, XLogP of 11.47, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4,5-tetrakis(2-sulfanylphenyl)phenyl]benzenethiol is sourced from PubChem (CID 91556888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).