1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol

C25H22S4 — CID 67629763

IUPAC1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol
SMILESCSc1ccc(Sc2ccccc2)cc1.Sc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C13H12S2.C12H10S2/c1-14-11-7-9-13(10-8-11)15-12-5-3-2-4-6-12;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h2-10H,1H3;1-9,13H
InChIKeyYAHKMYQCNAHDDK-UHFFFAOYSA-N
MW450.72 g/mol
LogP8.69
Rot. Bonds5

About 1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol

1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol (PubChem CID 67629763) has the molecular formula C25H22S4 and a molecular weight of 450.72 g/mol. Its IUPAC name is 1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol.

Molecular Properties

Compound Name1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol
PubChem CID67629763
Molecular FormulaC25H22S4
Molecular Weight450.72 g/mol
Exact Mass450.06
IUPAC Name1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol
SMILESCSc1ccc(Sc2ccccc2)cc1.Sc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C13H12S2.C12H10S2/c1-14-11-7-9-13(10-8-11)15-12-5-3-2-4-6-12;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h2-10H,1H3;1-9,13H
InChIKeyYAHKMYQCNAHDDK-UHFFFAOYSA-N
XLogP8.69
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.72
LogP ≤ 58.69
H-Bond Donors ≤ 51
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 1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol?
The IUPAC name of 1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol (CID 67629763) is 1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol.
What is the SMILES notation for 1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol?
The canonical SMILES for 1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol is CSc1ccc(Sc2ccccc2)cc1.Sc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol?
The InChIKey is YAHKMYQCNAHDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S2.C12H10S2/c1-14-11-7-9-13(10-8-11)15-12-5-3-2-4-6-12;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h2-10H,1H3;1-9,13H.
What are the key properties of 1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol?
1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol has a molecular weight of 450.72 g/mol, XLogP of 8.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol is sourced from PubChem (CID 67629763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).