2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid

C18H28O2S — CID 21388421

IUPAC2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C18H28O2S/c1-16(2,3)12-9-13(17(4,5)6)11-14(10-12)21-18(7,8)15(19)20/h9-11H,1-8H3,(H,19,20)
InChIKeyULEGDXYRRNDJHH-UHFFFAOYSA-N
MW308.49 g/mol
LogP5.24
Rot. Bonds3

About 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid

2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid (PubChem CID 21388421) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid
PubChem CID21388421
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C18H28O2S/c1-16(2,3)12-9-13(17(4,5)6)11-14(10-12)21-18(7,8)15(19)20/h9-11H,1-8H3,(H,19,20)
InChIKeyULEGDXYRRNDJHH-UHFFFAOYSA-N
XLogP5.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-((4-Tert-butylphenyl)sulfanyl)acetic acid
CID 252397
Propionic acid, 2-methyl-2-(m-tolylthio)-
CID 123567
Propionic acid, 2-((p-tert-butylphenyl)thio)-2-methyl-
CID 3058331
3-((3,4-Dimethylphenyl)sulfanyl)propanoic acid
CID 2463167
2-(3,5-Ditert-butylphenyl)sulfanyl-2-methylheptanoic acid
CID 21388414
2-(3,5-Ditert-butylphenyl)sulfanyl-2-methylpentanoic acid
CID 21388424
2-(3,5-Ditert-butylphenyl)sulfanylhexanoic acid
CID 21388430
2-(3,5-Ditert-butylphenyl)sulfanyl-2-methyloctanoic acid
CID 21388435
Acetic acid, ((2,3,5,6-tetramethylphenyl)thio)-
CID 51585
Butyric acid, 2-((2,3,5,6-tetramethylphenyl)thio)-
CID 51587
Butyric acid, 4-((2,3,5,6-tetramethylphenyl)thio)-
CID 51589
Propionic acid, 2-((2,3,5,6-tetramethylphenyl)thio)-
CID 3055454

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid (CID 21388421) is 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid is CC(C)(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is ULEGDXYRRNDJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2S/c1-16(2,3)12-9-13(17(4,5)6)11-14(10-12)21-18(7,8)15(19)20/h9-11H,1-8H3,(H,19,20).
What are the key properties of 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid?
2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 308.49 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 21388421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).