2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol

C38H62O2S — CID 87220853

IUPAC2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol
SMILESCCCCCCCCCCCCC(CC)C(S)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C38H62O2S/c1-11-13-14-15-16-17-18-19-20-21-22-29(12-2)38(41,30-25-32(36(5,6)7)34(39)23-27(30)3)31-26-33(37(8,9)10)35(40)24-28(31)4/h23-26,29,39-41H,11-22H2,1-10H3
InChIKeyKOCBCPMSMCWYMS-UHFFFAOYSA-N
MW582.98 g/mol
LogP11.82
Rot. Bonds15

About 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol

2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol (PubChem CID 87220853) has the molecular formula C38H62O2S and a molecular weight of 582.98 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol
PubChem CID87220853
Molecular FormulaC38H62O2S
Molecular Weight582.98 g/mol
Exact Mass582.45
IUPAC Name2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol
SMILESCCCCCCCCCCCCC(CC)C(S)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C38H62O2S/c1-11-13-14-15-16-17-18-19-20-21-22-29(12-2)38(41,30-25-32(36(5,6)7)34(39)23-27(30)3)31-26-33(37(8,9)10)35(40)24-28(31)4/h23-26,29,39-41H,11-22H2,1-10H3
InChIKeyKOCBCPMSMCWYMS-UHFFFAOYSA-N
XLogP11.82
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.98
LogP ≤ 511.82
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-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol
CID 22643732
2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol
CID 139881073
2,4-ditert-butyl-5-methylphenol
CID 10346
2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol
CID 139631784
2,4-ditert-butyl-5-methylphenol;titanium
CID 174406764
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)butyl]-5-methylphenol
CID 162123967
2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
CID 157394982
2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol
CID 175601474
2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol
CID 15919604
4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol
CID 159514042
3-ethyl-2-methylundecan-2-ol
CID 91236413

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol?
The IUPAC name of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol (CID 87220853) is 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol?
The canonical SMILES for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol is CCCCCCCCCCCCC(CC)C(S)(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-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol?
The InChIKey is KOCBCPMSMCWYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O2S/c1-11-13-14-15-16-17-18-19-20-21-22-29(12-2)38(41,30-25-32(36(5,6)7)34(39)23-27(30)3)31-26-33(37(8,9)10)35(40)24-28(31)4/h23-26,29,39-41H,11-22H2,1-10H3.
What are the key properties of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol?
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol has a molecular weight of 582.98 g/mol, XLogP of 11.82, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol is sourced from PubChem (CID 87220853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).