2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid

C21H34O3S — CID 21449445

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
SMILESCCCCCC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C21H34O3S/c1-8-9-10-11-17(19(23)24)25-14-12-15(20(2,3)4)18(22)16(13-14)21(5,6)7/h12-13,17,22H,8-11H2,1-7H3,(H,23,24)
InChIKeyUSWXQWODEGJPLW-UHFFFAOYSA-N
MW366.57 g/mol
LogP6.11
Rot. Bonds7

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid

2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid (PubChem CID 21449445) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
PubChem CID21449445
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
SMILESCCCCCC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C21H34O3S/c1-8-9-10-11-17(19(23)24)25-14-12-15(20(2,3)4)18(22)16(13-14)21(5,6)7/h12-13,17,22H,8-11H2,1-7H3,(H,23,24)
InChIKeyUSWXQWODEGJPLW-UHFFFAOYSA-N
XLogP6.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride
CID 88804902
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid
CID 21449439
2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid
CID 21388438
2-phenylsulfanylheptanoic acid
CID 57359587
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
2-phenylsulfanyltetradecanoic acid
CID 15555175
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]-2-methyltetradecanoic acid;2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]icosanoic acid
CID 88844181
2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid
CID 87078130
decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
CID 159590134

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid (CID 21449445) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid is CCCCCC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid?
The InChIKey is USWXQWODEGJPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3S/c1-8-9-10-11-17(19(23)24)25-14-12-15(20(2,3)4)18(22)16(13-14)21(5,6)7/h12-13,17,22H,8-11H2,1-7H3,(H,23,24).
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid?
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid has a molecular weight of 366.57 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid is sourced from PubChem (CID 21449445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).