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

C23H38O2S — CID 21388435

IUPAC2-(3,5-ditert-butylphenyl)sulfanyl-2-methyloctanoic acid
SMILESCCCCCCC(C)(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C23H38O2S/c1-9-10-11-12-13-23(8,20(24)25)26-19-15-17(21(2,3)4)14-18(16-19)22(5,6)7/h14-16H,9-13H2,1-8H3,(H,24,25)
InChIKeyWFOZMYIFYAJUNM-UHFFFAOYSA-N
MW378.62 g/mol
LogP7.19
Rot. Bonds8

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

2-(3,5-ditert-butylphenyl)sulfanyl-2-methyloctanoic acid (PubChem CID 21388435) has the molecular formula C23H38O2S and a molecular weight of 378.62 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenyl)sulfanyl-2-methyloctanoic acid.

Molecular Properties

Compound Name2-(3,5-ditert-butylphenyl)sulfanyl-2-methyloctanoic acid
PubChem CID21388435
Molecular FormulaC23H38O2S
Molecular Weight378.62 g/mol
Exact Mass378.26
IUPAC Name2-(3,5-ditert-butylphenyl)sulfanyl-2-methyloctanoic acid
SMILESCCCCCCC(C)(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C23H38O2S/c1-9-10-11-12-13-23(8,20(24)25)26-19-15-17(21(2,3)4)14-18(16-19)22(5,6)7/h14-16H,9-13H2,1-8H3,(H,24,25)
InChIKeyWFOZMYIFYAJUNM-UHFFFAOYSA-N
XLogP7.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylphenyl)sulfanyl-2-methyloctanoic acid?
The IUPAC name of 2-(3,5-ditert-butylphenyl)sulfanyl-2-methyloctanoic acid (CID 21388435) is 2-(3,5-ditert-butylphenyl)sulfanyl-2-methyloctanoic acid.
What is the SMILES notation for 2-(3,5-ditert-butylphenyl)sulfanyl-2-methyloctanoic acid?
The canonical SMILES for 2-(3,5-ditert-butylphenyl)sulfanyl-2-methyloctanoic acid is CCCCCCC(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-methyloctanoic acid?
The InChIKey is WFOZMYIFYAJUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2S/c1-9-10-11-12-13-23(8,20(24)25)26-19-15-17(21(2,3)4)14-18(16-19)22(5,6)7/h14-16H,9-13H2,1-8H3,(H,24,25).
What are the key properties of 2-(3,5-ditert-butylphenyl)sulfanyl-2-methyloctanoic acid?
2-(3,5-ditert-butylphenyl)sulfanyl-2-methyloctanoic acid has a molecular weight of 378.62 g/mol, XLogP of 7.19, 8 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-methyloctanoic acid is sourced from PubChem (CID 21388435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).