S-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate

C24H24OS — CID 10808507

IUPACS-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate
SMILESCC(=O)Sc1c(-c2c(C)cccc2C)cccc1-c1c(C)cccc1C
InChIInChI=1S/C24H24OS/c1-15-9-6-10-16(2)22(15)20-13-8-14-21(24(20)26-19(5)25)23-17(3)11-7-12-18(23)4/h6-14H,1-5H3
InChIKeyTVQSLIIMIZQTNO-UHFFFAOYSA-N
MW360.52 g/mol
LogP6.89
Rot. Bonds3

About S-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate

S-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate (PubChem CID 10808507) has the molecular formula C24H24OS and a molecular weight of 360.52 g/mol. Its IUPAC name is S-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate.

Molecular Properties

Compound NameS-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate
PubChem CID10808507
Molecular FormulaC24H24OS
Molecular Weight360.52 g/mol
Exact Mass360.15
IUPAC NameS-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate
SMILESCC(=O)Sc1c(-c2c(C)cccc2C)cccc1-c1c(C)cccc1C
InChIInChI=1S/C24H24OS/c1-15-9-6-10-16(2)22(15)20-13-8-14-21(24(20)26-19(5)25)23-17(3)11-7-12-18(23)4/h6-14H,1-5H3
InChIKeyTVQSLIIMIZQTNO-UHFFFAOYSA-N
XLogP6.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-(2,6-dimethylphenyl) ethanethioate
CID 14148890
2-(2,6-dimethylphenyl)-6-methylphenol
CID 101298816
2-amino-3-(2,6-dimethylphenyl)benzoic acid
CID 70207656
N-[2-(2-acetamido-6-methylphenyl)-3-methylphenyl]acetamide
CID 22971546
2-[2-(2,6-dimethylphenyl)phenyl]acetaldehyde
CID 87769884
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
2-(2-fluorophenyl)-1,3-dimethylbenzene
CID 22075461
1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene
CID 86174859
1-[2-(2,3-difluorophenyl)-3-methylphenyl]ethanone
CID 68833018
2-hydroxy-4-methylisoindole-1,3-dione
CID 15893222
2-(2-hydroxy-6-methylphenyl)-3-methylphenol
CID 10198261

Frequently Asked Questions

What is the IUPAC name of S-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate?
The IUPAC name of S-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate (CID 10808507) is S-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate.
What is the SMILES notation for S-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate?
The canonical SMILES for S-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate is CC(=O)Sc1c(-c2c(C)cccc2C)cccc1-c1c(C)cccc1C.
What is the InChIKey of S-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate?
The InChIKey is TVQSLIIMIZQTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24OS/c1-15-9-6-10-16(2)22(15)20-13-8-14-21(24(20)26-19(5)25)23-17(3)11-7-12-18(23)4/h6-14H,1-5H3.
What are the key properties of S-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate?
S-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate has a molecular weight of 360.52 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate is sourced from PubChem (CID 10808507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).