1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one

C38H60O3S — CID 141239100

IUPAC1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one
SMILESCCCCCCCCCCCCSC(C)C(=O)C(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C38H60O3S/c1-11-12-13-14-15-16-17-18-19-20-21-42-28(4)36(41)35(29-24-31(37(5,6)7)33(39)22-26(29)2)30-25-32(38(8,9)10)34(40)23-27(30)3/h22-25,28,35,39-40H,11-21H2,1-10H3
InChIKeyWZRVLPIRAHSBLF-UHFFFAOYSA-N
MW596.96 g/mol
LogP11.05
Rot. Bonds16

About 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one

1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one (PubChem CID 141239100) has the molecular formula C38H60O3S and a molecular weight of 596.96 g/mol. Its IUPAC name is 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one.

Molecular Properties

Compound Name1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one
PubChem CID141239100
Molecular FormulaC38H60O3S
Molecular Weight596.96 g/mol
Exact Mass596.43
IUPAC Name1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one
SMILESCCCCCCCCCCCCSC(C)C(=O)C(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C38H60O3S/c1-11-12-13-14-15-16-17-18-19-20-21-42-28(4)36(41)35(29-24-31(37(5,6)7)33(39)22-26(29)2)30-25-32(38(8,9)10)34(40)23-27(30)3/h22-25,28,35,39-40H,11-21H2,1-10H3
InChIKeyWZRVLPIRAHSBLF-UHFFFAOYSA-N
XLogP11.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.96
LogP ≤ 511.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol
CID 175601474
2-tert-butyl-5-methyl-4-propan-2-ylphenol
CID 14266735
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
CID 162123967
6-(2,5-ditert-butyl-4-hydroxyphenyl)-6-dodecylsulfanyl-4-oxohexanal
CID 88783907
2-tert-butyl-5-methyl-4-(3-methylbutan-2-yl)phenol
CID 58510517
2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
CID 157394982
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 123299017
2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid
CID 87078128
dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
CID 21446624
sodium 5,5-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentanoate
CID 20829570
bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol
CID 157052556
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol
CID 87220853

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one?
The IUPAC name of 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one (CID 141239100) is 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one.
What is the SMILES notation for 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one?
The canonical SMILES for 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one is CCCCCCCCCCCCSC(C)C(=O)C(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.
What is the InChIKey of 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one?
The InChIKey is WZRVLPIRAHSBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O3S/c1-11-12-13-14-15-16-17-18-19-20-21-42-28(4)36(41)35(29-24-31(37(5,6)7)33(39)22-26(29)2)30-25-32(38(8,9)10)34(40)23-27(30)3/h22-25,28,35,39-40H,11-21H2,1-10H3.
What are the key properties of 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one?
1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one has a molecular weight of 596.96 g/mol, XLogP of 11.05, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one is sourced from PubChem (CID 141239100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).