S-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate

C25H26OS — CID 144561383

IUPACS-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate
SMILESCC(C(=O)Sc1c(-c2ccccc2)cccc1-c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H26OS/c1-18(25(2,3)4)24(26)27-23-21(19-12-7-5-8-13-19)16-11-17-22(23)20-14-9-6-10-15-20/h5-18H,1-4H3
InChIKeyLWDIDGDIMRZRMA-UHFFFAOYSA-N
MW374.55 g/mol
LogP7.32
Rot. Bonds4

About S-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate

S-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate (PubChem CID 144561383) has the molecular formula C25H26OS and a molecular weight of 374.55 g/mol. Its IUPAC name is S-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate.

Molecular Properties

Compound NameS-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate
PubChem CID144561383
Molecular FormulaC25H26OS
Molecular Weight374.55 g/mol
Exact Mass374.17
IUPAC NameS-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate
SMILESCC(C(=O)Sc1c(-c2ccccc2)cccc1-c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H26OS/c1-18(25(2,3)4)24(26)27-23-21(19-12-7-5-8-13-19)16-11-17-22(23)20-14-9-6-10-15-20/h5-18H,1-4H3
InChIKeyLWDIDGDIMRZRMA-UHFFFAOYSA-N
XLogP7.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 57.32
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-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate
CID 144560631
(2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate
CID 59819121
2,4-dimethyl-2-(2-phenylphenyl)pentan-3-one
CID 91096503
2-(2-methylsulfanylphenyl)-6-phenylphenol
CID 142823591
4-[2-(1-hydroxyethyl)phenyl]benzoic acid
CID 152687080
1-(4-phenylphenyl)-2,3-bis(propan-2-ylsulfanyl)benzene
CID 101475089
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-phenylphenyl)propanamide
CID 7466949
2-methylsulfanyl-N-(2-phenylphenyl)propanamide
CID 43077390
1-(3-phenyl-2-propan-2-ylphenyl)ethanone
CID 139652419
2-(5-phenylnaphthalen-1-yl)propanoic acid
CID 21450414
bicyclo[3.1.0]hexa-1(6),2,4-triene;3-hydroxy-2-methylpropanoic acid
CID 175519098
bis(1,1'-biphenyl);2-(2-phenylphenyl)propanoic acid
CID 70214547

Frequently Asked Questions

What is the IUPAC name of S-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate?
The IUPAC name of S-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate (CID 144561383) is S-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate.
What is the SMILES notation for S-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate?
The canonical SMILES for S-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate is CC(C(=O)Sc1c(-c2ccccc2)cccc1-c1ccccc1)C(C)(C)C.
What is the InChIKey of S-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate?
The InChIKey is LWDIDGDIMRZRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26OS/c1-18(25(2,3)4)24(26)27-23-21(19-12-7-5-8-13-19)16-11-17-22(23)20-14-9-6-10-15-20/h5-18H,1-4H3.
What are the key properties of S-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate?
S-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate has a molecular weight of 374.55 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate is sourced from PubChem (CID 144561383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).