2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol

C27H48OS — CID 175601474

IUPAC2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol
SMILESCCCCCCCCCCCCSC(C)CCc1cc(O)c(C(C)(C)C)cc1C
InChIInChI=1S/C27H48OS/c1-7-8-9-10-11-12-13-14-15-16-19-29-23(3)17-18-24-21-26(28)25(20-22(24)2)27(4,5)6/h20-21,23,28H,7-19H2,1-6H3
InChIKeyRSVUVMDQSDUHQT-UHFFFAOYSA-N
MW420.75 g/mol
LogP8.97
Rot. Bonds15

About 2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol

2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol (PubChem CID 175601474) has the molecular formula C27H48OS and a molecular weight of 420.75 g/mol. Its IUPAC name is 2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol
PubChem CID175601474
Molecular FormulaC27H48OS
Molecular Weight420.75 g/mol
Exact Mass420.34
IUPAC Name2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol
SMILESCCCCCCCCCCCCSC(C)CCc1cc(O)c(C(C)(C)C)cc1C
InChIInChI=1S/C27H48OS/c1-7-8-9-10-11-12-13-14-15-16-19-29-23(3)17-18-24-21-26(28)25(20-22(24)2)27(4,5)6/h20-21,23,28H,7-19H2,1-6H3
InChIKeyRSVUVMDQSDUHQT-UHFFFAOYSA-N
XLogP8.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.75
LogP ≤ 58.97
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

1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one
CID 141239100
2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol
CID 139881073
2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
CID 157394982
dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
CID 21446624
4-(4-tert-butyl-5-hydroxy-2-methylphenyl)butanoic acid
CID 117379432
2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol
CID 21437807
2,4-dimethyl-5-pentadecylphenol
CID 166008290
2-tert-butyl-4-(3-hydroxypropyl)-5-methylphenol
CID 117318740
2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid
CID 87078128
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol
CID 87220853
1-tert-butyl-2-(2-tert-butyl-5-methyl-4-pentylphenyl)-4-methyl-5-pentylbenzene
CID 175044854
2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol?
The IUPAC name of 2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol (CID 175601474) is 2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol?
The canonical SMILES for 2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol is CCCCCCCCCCCCSC(C)CCc1cc(O)c(C(C)(C)C)cc1C.
What is the InChIKey of 2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol?
The InChIKey is RSVUVMDQSDUHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48OS/c1-7-8-9-10-11-12-13-14-15-16-19-29-23(3)17-18-24-21-26(28)25(20-22(24)2)27(4,5)6/h20-21,23,28H,7-19H2,1-6H3.
What are the key properties of 2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol?
2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol has a molecular weight of 420.75 g/mol, XLogP of 8.97, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol is sourced from PubChem (CID 175601474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).