2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid

C22H36O2S — CID 21388438

IUPAC2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid
SMILESCCCCCCC(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C22H36O2S/c1-8-9-10-11-12-19(20(23)24)25-18-14-16(21(2,3)4)13-17(15-18)22(5,6)7/h13-15,19H,8-12H2,1-7H3,(H,23,24)
InChIKeyWYZJUILOVJJFSF-UHFFFAOYSA-N
MW364.60 g/mol
LogP6.80
Rot. Bonds8

About 2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid

2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid (PubChem CID 21388438) has the molecular formula C22H36O2S and a molecular weight of 364.60 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid.

Molecular Properties

Compound Name2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid
PubChem CID21388438
Molecular FormulaC22H36O2S
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid
SMILESCCCCCCC(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C22H36O2S/c1-8-9-10-11-12-19(20(23)24)25-18-14-16(21(2,3)4)13-17(15-18)22(5,6)7/h13-15,19H,8-12H2,1-7H3,(H,23,24)
InChIKeyWYZJUILOVJJFSF-UHFFFAOYSA-N
XLogP6.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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

2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 21449445
2-phenylsulfanyltetradecanoic acid
CID 15555175
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride
CID 88804902
2-phenylsulfanylheptanoic acid
CID 57359587
(2R)-2-(4-methoxyphenyl)sulfanyloctanoic acid
CID 129386650
2-acetylsulfanyloctanoic acid
CID 87865763
2-acetylsulfanylhexadecanoic acid
CID 118540049
2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid
CID 18416737
2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoic acid
CID 21388414
2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid
CID 18431257
2-naphthalen-2-ylsulfanylhexanoic acid
CID 113373513
2-(disulfanyl)undecanoic acid
CID 141134251

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid?
The IUPAC name of 2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid (CID 21388438) is 2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid.
What is the SMILES notation for 2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid?
The canonical SMILES for 2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid is CCCCCCC(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid?
The InChIKey is WYZJUILOVJJFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2S/c1-8-9-10-11-12-19(20(23)24)25-18-14-16(21(2,3)4)13-17(15-18)22(5,6)7/h13-15,19H,8-12H2,1-7H3,(H,23,24).
What are the key properties of 2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid?
2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid has a molecular weight of 364.60 g/mol, XLogP of 6.80, 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)sulfanyloctanoic acid is sourced from PubChem (CID 21388438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).