2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol

C38H62O2S — CID 22643732

IUPAC2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol
SMILESCCCCCCCCCCCCCCC(CS)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C38H62O2S/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-38(27-41,30-25-32(36(4,5)6)34(39)23-28(30)2)31-26-33(37(7,8)9)35(40)24-29(31)3/h23-26,39-41H,10-22,27H2,1-9H3
InChIKeyUGXGWRYMSRRFMQ-UHFFFAOYSA-N
MW582.98 g/mol
LogP11.62
Rot. Bonds16

About 2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol

2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol (PubChem CID 22643732) has the molecular formula C38H62O2S and a molecular weight of 582.98 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol
PubChem CID22643732
Molecular FormulaC38H62O2S
Molecular Weight582.98 g/mol
Exact Mass582.45
IUPAC Name2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol
SMILESCCCCCCCCCCCCCCC(CS)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C38H62O2S/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-38(27-41,30-25-32(36(4,5)6)34(39)23-28(30)2)31-26-33(37(7,8)9)35(40)24-29(31)3/h23-26,39-41H,10-22,27H2,1-9H3
InChIKeyUGXGWRYMSRRFMQ-UHFFFAOYSA-N
XLogP11.62
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.98
LogP ≤ 511.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol
CID 139631784
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol
CID 87220853
2,4-ditert-butyl-5-methylphenol
CID 10346
4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol
CID 159514042
2,4-ditert-butyl-5-methylphenol;titanium
CID 174406764
2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol
CID 159795419
2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol
CID 139824967
2-tert-butyl-5-methyl-4-[2,3,3-tris(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]phenol
CID 160646007
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-5-methylphenol
CID 57198383
2-tert-butyl-4-(19-propylheptatriacontan-19-yl)phenol
CID 139708321
dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
CID 21446624
2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol
CID 139881073

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol?
The IUPAC name of 2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol (CID 22643732) is 2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol?
The canonical SMILES for 2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol is CCCCCCCCCCCCCCC(CS)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.
What is the InChIKey of 2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol?
The InChIKey is UGXGWRYMSRRFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O2S/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-38(27-41,30-25-32(36(4,5)6)34(39)23-28(30)2)31-26-33(37(7,8)9)35(40)24-29(31)3/h23-26,39-41H,10-22,27H2,1-9H3.
What are the key properties of 2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol?
2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol has a molecular weight of 582.98 g/mol, XLogP of 11.62, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol is sourced from PubChem (CID 22643732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).