S-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate

C38H54N2O2S — CID 118567559

IUPACS-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate
SMILESCCCCC(C)N(CCCCCC(=O)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C38H54N2O2S/c1-9-10-17-28(2)40(31-23-21-30(22-24-31)39-29-18-13-11-14-19-29)25-16-12-15-20-35(41)43-32-26-33(37(3,4)5)36(42)34(27-32)38(6,7)8/h11,13-14,18-19,21-24,26-28,39,42H,9-10,12,15-17,20,25H2,1-8H3
InChIKeyOZGKMNLYEUPGBF-UHFFFAOYSA-N
MW602.93 g/mol
LogP11.00
Rot. Bonds14

About S-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate

S-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate (PubChem CID 118567559) has the molecular formula C38H54N2O2S and a molecular weight of 602.93 g/mol. Its IUPAC name is S-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate.

Molecular Properties

Compound NameS-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate
PubChem CID118567559
Molecular FormulaC38H54N2O2S
Molecular Weight602.93 g/mol
Exact Mass602.39
IUPAC NameS-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate
SMILESCCCCC(C)N(CCCCCC(=O)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C38H54N2O2S/c1-9-10-17-28(2)40(31-23-21-30(22-24-31)39-29-18-13-11-14-19-29)25-16-12-15-20-35(41)43-32-26-33(37(3,4)5)36(42)34(27-32)38(6,7)8/h11,13-14,18-19,21-24,26-28,39,42H,9-10,12,15-17,20,25H2,1-8H3
InChIKeyOZGKMNLYEUPGBF-UHFFFAOYSA-N
XLogP11.00
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.93
LogP ≤ 511.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate
CID 159675633
4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol
CID 118563277
4-(4-anilinoanilino)-2,6-ditert-butylphenol
CID 14649918
2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol
CID 59265249
4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol
CID 59265226
N-hexan-2-yl-N-propylaniline
CID 54357467
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 21449445
4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol
CID 118101921
2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol
CID 118563306
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
1-(4-anilino-N-propan-2-ylanilino)-3-octylsulfanylpropan-2-ol
CID 22666704
N-(3,5-ditert-butyl-4-hydroxyphenyl)octanamide
CID 14988663

Frequently Asked Questions

What is the IUPAC name of S-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate?
The IUPAC name of S-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate (CID 118567559) is S-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate.
What is the SMILES notation for S-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate?
The canonical SMILES for S-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate is CCCCC(C)N(CCCCCC(=O)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of S-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate?
The InChIKey is OZGKMNLYEUPGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N2O2S/c1-9-10-17-28(2)40(31-23-21-30(22-24-31)39-29-18-13-11-14-19-29)25-16-12-15-20-35(41)43-32-26-33(37(3,4)5)36(42)34(27-32)38(6,7)8/h11,13-14,18-19,21-24,26-28,39,42H,9-10,12,15-17,20,25H2,1-8H3.
What are the key properties of S-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate?
S-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate has a molecular weight of 602.93 g/mol, XLogP of 11.00, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate is sourced from PubChem (CID 118567559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).