4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid

C25H32O4S2 — CID 18752815

IUPAC4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid
SMILESCC(C)(CCSc1ccc(SCCC(C)(C)C(=O)OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C25H32O4S2/c1-24(2,22(26)27)14-16-30-20-10-12-21(13-11-20)31-17-15-25(3,4)23(28)29-18-19-8-6-5-7-9-19/h5-13H,14-18H2,1-4H3,(H,26,27)
InChIKeyXEOKNNLPTADWTG-UHFFFAOYSA-N
MW460.66 g/mol
LogP6.53
Rot. Bonds12

About 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid

4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid (PubChem CID 18752815) has the molecular formula C25H32O4S2 and a molecular weight of 460.66 g/mol. Its IUPAC name is 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid
PubChem CID18752815
Molecular FormulaC25H32O4S2
Molecular Weight460.66 g/mol
Exact Mass460.17
IUPAC Name4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid
SMILESCC(C)(CCSc1ccc(SCCC(C)(C)C(=O)OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C25H32O4S2/c1-24(2,22(26)27)14-16-30-20-10-12-21(13-11-20)31-17-15-25(3,4)23(28)29-18-19-8-6-5-7-9-19/h5-13H,14-18H2,1-4H3,(H,26,27)
InChIKeyXEOKNNLPTADWTG-UHFFFAOYSA-N
XLogP6.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid with MolForge

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Related Compounds

4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid
CID 18752649
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
2,2-dimethyl-4-phenylsulfanylbutanamide
CID 142130509
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid
CID 87985214
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
4-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypent-1-en-2-yl)oxypropoxy]-2,2-dimethylpent-4-enoic acid
CID 22737298
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 2-amino-2-hydroxypropanoate
CID 67630480

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid (CID 18752815) is 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid is CC(C)(CCSc1ccc(SCCC(C)(C)C(=O)OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid?
The InChIKey is XEOKNNLPTADWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4S2/c1-24(2,22(26)27)14-16-30-20-10-12-21(13-11-20)31-17-15-25(3,4)23(28)29-18-19-8-6-5-7-9-19/h5-13H,14-18H2,1-4H3,(H,26,27).
What are the key properties of 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid?
4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid has a molecular weight of 460.66 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid is sourced from PubChem (CID 18752815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).