[4-[2-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol

C45H36S3 — CID 89041425

IUPAC[4-[2-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol
SMILESCSc1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(CS)cc3)cc(-c3ccccc3-c3ccc(SC)cc3)c2)cc1
InChIInChI=1S/C45H36S3/c1-47-38-23-19-33(20-24-38)41-10-4-7-13-44(41)36-27-35(43-12-6-3-9-40(43)32-17-15-31(30-46)16-18-32)28-37(29-36)45-14-8-5-11-42(45)34-21-25-39(48-2)26-22-34/h3-29,46H,30H2,1-2H3
InChIKeyAGOLXGKFYUGPHX-UHFFFAOYSA-N
MW672.98 g/mol
LogP13.56
Rot. Bonds9

About [4-[2-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol

[4-[2-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol (PubChem CID 89041425) has the molecular formula C45H36S3 and a molecular weight of 672.98 g/mol. Its IUPAC name is [4-[2-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol.

Molecular Properties

Compound Name[4-[2-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol
PubChem CID89041425
Molecular FormulaC45H36S3
Molecular Weight672.98 g/mol
Exact Mass672.20
IUPAC Name[4-[2-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol
SMILESCSc1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(CS)cc3)cc(-c3ccccc3-c3ccc(SC)cc3)c2)cc1
InChIInChI=1S/C45H36S3/c1-47-38-23-19-33(20-24-38)41-10-4-7-13-44(41)36-27-35(43-12-6-3-9-40(43)32-17-15-31(30-46)16-18-32)28-37(29-36)45-14-8-5-11-42(45)34-21-25-39(48-2)26-22-34/h3-29,46H,30H2,1-2H3
InChIKeyAGOLXGKFYUGPHX-UHFFFAOYSA-N
XLogP13.56
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.98
LogP ≤ 513.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol?
The IUPAC name of [4-[2-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol (CID 89041425) is [4-[2-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol.
What is the SMILES notation for [4-[2-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol?
The canonical SMILES for [4-[2-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol is CSc1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(CS)cc3)cc(-c3ccccc3-c3ccc(SC)cc3)c2)cc1.
What is the InChIKey of [4-[2-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol?
The InChIKey is AGOLXGKFYUGPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36S3/c1-47-38-23-19-33(20-24-38)41-10-4-7-13-44(41)36-27-35(43-12-6-3-9-40(43)32-17-15-31(30-46)16-18-32)28-37(29-36)45-14-8-5-11-42(45)34-21-25-39(48-2)26-22-34/h3-29,46H,30H2,1-2H3.
What are the key properties of [4-[2-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol?
[4-[2-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol has a molecular weight of 672.98 g/mol, XLogP of 13.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol is sourced from PubChem (CID 89041425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).