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

C22H36O2S — CID 21388414

IUPAC2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoic acid
SMILESCCCCCC(C)(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C22H36O2S/c1-9-10-11-12-22(8,19(23)24)25-18-14-16(20(2,3)4)13-17(15-18)21(5,6)7/h13-15H,9-12H2,1-8H3,(H,23,24)
InChIKeyYWXLRVPPDFXNCL-UHFFFAOYSA-N
MW364.60 g/mol
LogP6.80
Rot. Bonds7

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

2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoic acid (PubChem CID 21388414) has the molecular formula C22H36O2S and a molecular weight of 364.60 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoic acid.

Molecular Properties

Compound Name2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoic acid
PubChem CID21388414
Molecular FormulaC22H36O2S
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoic acid
SMILESCCCCCC(C)(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C22H36O2S/c1-9-10-11-12-22(8,19(23)24)25-18-14-16(20(2,3)4)13-17(15-18)21(5,6)7/h13-15H,9-12H2,1-8H3,(H,23,24)
InChIKeyYWXLRVPPDFXNCL-UHFFFAOYSA-N
XLogP6.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 56.80
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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Related Compounds

(2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid
CID 129395251
2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid
CID 21499316
2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid
CID 121452127
2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid
CID 22633720
2-ethylsulfanyl-2-methyloctanoic acid
CID 114989323
2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid
CID 21388438
2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid
CID 114992036
2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid
CID 175007618
2-ethylsulfanyl-2-methylhexanoic acid
CID 167523833
2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid
CID 22364556
2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid
CID 146442858
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
CID 57214564

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoic acid?
The IUPAC name of 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoic acid (CID 21388414) is 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoic acid.
What is the SMILES notation for 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoic acid?
The canonical SMILES for 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoic acid is CCCCCC(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-methylheptanoic acid?
The InChIKey is YWXLRVPPDFXNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2S/c1-9-10-11-12-22(8,19(23)24)25-18-14-16(20(2,3)4)13-17(15-18)21(5,6)7/h13-15H,9-12H2,1-8H3,(H,23,24).
What are the key properties of 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoic acid?
2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoic acid has a molecular weight of 364.60 g/mol, XLogP of 6.80, 7 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-methylheptanoic acid is sourced from PubChem (CID 21388414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).