4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol

C34H32S4 — CID 19003876

IUPAC4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol
SMILESSc1ccc(C23CC4CC(C2)CC(c2ccc(S)cc2)(C4)C3(c2ccc(S)cc2)c2ccc(S)cc2)cc1
InChIInChI=1S/C34H32S4/c35-28-9-1-24(2-10-28)32-18-22-17-23(19-32)21-33(20-22,25-3-11-29(36)12-4-25)34(32,26-5-13-30(37)14-6-26)27-7-15-31(38)16-8-27/h1-16,22-23,35-38H,17-21H2
InChIKeyUOVIUGXNXGTDDD-UHFFFAOYSA-N
MW568.90 g/mol
LogP9.23
Rot. Bonds4

About 4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol

4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol (PubChem CID 19003876) has the molecular formula C34H32S4 and a molecular weight of 568.90 g/mol. Its IUPAC name is 4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol.

Molecular Properties

Compound Name4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol
PubChem CID19003876
Molecular FormulaC34H32S4
Molecular Weight568.90 g/mol
Exact Mass568.14
IUPAC Name4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol
SMILESSc1ccc(C23CC4CC(C2)CC(c2ccc(S)cc2)(C4)C3(c2ccc(S)cc2)c2ccc(S)cc2)cc1
InChIInChI=1S/C34H32S4/c35-28-9-1-24(2-10-28)32-18-22-17-23(19-32)21-33(20-22,25-3-11-29(36)12-4-25)34(32,26-5-13-30(37)14-6-26)27-7-15-31(38)16-8-27/h1-16,22-23,35-38H,17-21H2
InChIKeyUOVIUGXNXGTDDD-UHFFFAOYSA-N
XLogP9.23
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.90
LogP ≤ 59.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol?
The IUPAC name of 4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol (CID 19003876) is 4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol.
What is the SMILES notation for 4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol?
The canonical SMILES for 4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol is Sc1ccc(C23CC4CC(C2)CC(c2ccc(S)cc2)(C4)C3(c2ccc(S)cc2)c2ccc(S)cc2)cc1.
What is the InChIKey of 4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol?
The InChIKey is UOVIUGXNXGTDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32S4/c35-28-9-1-24(2-10-28)32-18-22-17-23(19-32)21-33(20-22,25-3-11-29(36)12-4-25)34(32,26-5-13-30(37)14-6-26)27-7-15-31(38)16-8-27/h1-16,22-23,35-38H,17-21H2.
What are the key properties of 4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol?
4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol has a molecular weight of 568.90 g/mol, XLogP of 9.23, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2,3-tris(4-sulfanylphenyl)-1-adamantyl]benzenethiol is sourced from PubChem (CID 19003876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).