2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate

C29H32O4S — CID 59476634

IUPAC2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCCc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H32O4S/c1-4-29(2,3)28(31)33-21-20-32-19-18-22-10-14-25(15-11-22)34-26-16-12-24(13-17-26)27(30)23-8-6-5-7-9-23/h5-17H,4,18-21H2,1-3H3
InChIKeyJAIFBHBADLSGQT-UHFFFAOYSA-N
MW476.64 g/mol
LogP6.61
Rot. Bonds12

About 2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate

2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate (PubChem CID 59476634) has the molecular formula C29H32O4S and a molecular weight of 476.64 g/mol. Its IUPAC name is 2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate
PubChem CID59476634
Molecular FormulaC29H32O4S
Molecular Weight476.64 g/mol
Exact Mass476.20
IUPAC Name2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCCc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H32O4S/c1-4-29(2,3)28(31)33-21-20-32-19-18-22-10-14-25(15-11-22)34-26-16-12-24(13-17-26)27(30)23-8-6-5-7-9-23/h5-17H,4,18-21H2,1-3H3
InChIKeyJAIFBHBADLSGQT-UHFFFAOYSA-N
XLogP6.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzoylphenoxy)propyl 2-methylbutanoate;(4-benzoylphenyl) 2,2-dimethylbutanoate;N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide;2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2-methylbutanoate;2-[4-(4-cyanobenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-methylbenzoyl)phenoxy]ethyl 2,2-dimethylbutanoate;2-[4-(4-phenylbenzoyl)phenoxy]ethyl 2-methylbutanoate
CID 158513062
N-[4-(4-benzoylphenyl)sulfanylphenyl]-2,2-dimethylbutanamide
CID 59476635
[4-[4-(aminomethyl)phenyl]sulfanylphenyl]-phenylmethanone
CID 150446587
1-[4-(4-benzoylphenyl)sulfanylphenyl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 58731884
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium
CID 59513253
2-[4-(4-benzoylphenyl)sulfanylphenyl]-1-phenylethanone
CID 151688596
benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
CID 23545031
ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate
CID 59753140
bis(diphenylmethanone);phenylsulfanylbenzene
CID 159073316
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001
[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate
CID 76782050

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate (CID 59476634) is 2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOCCc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is JAIFBHBADLSGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4S/c1-4-29(2,3)28(31)33-21-20-32-19-18-22-10-14-25(15-11-22)34-26-16-12-24(13-17-26)27(30)23-8-6-5-7-9-23/h5-17H,4,18-21H2,1-3H3.
What are the key properties of 2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate?
2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 476.64 g/mol, XLogP of 6.61, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-benzoylphenyl)sulfanylphenyl]ethoxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59476634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).