2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol

C23H40OS — CID 139881073

IUPAC2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol
SMILESCCCC(S)CCCCCCCCc1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C23H40OS/c1-6-13-20(25)15-12-10-8-7-9-11-14-19-17-21(23(3,4)5)22(24)16-18(19)2/h16-17,20,24-25H,6-15H2,1-5H3
InChIKeyNWSRVCYFVFVYNY-UHFFFAOYSA-N
MW364.64 g/mol
LogP7.37
Rot. Bonds11

About 2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol

2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol (PubChem CID 139881073) has the molecular formula C23H40OS and a molecular weight of 364.64 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol
PubChem CID139881073
Molecular FormulaC23H40OS
Molecular Weight364.64 g/mol
Exact Mass364.28
IUPAC Name2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol
SMILESCCCC(S)CCCCCCCCc1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C23H40OS/c1-6-13-20(25)15-12-10-8-7-9-11-14-19-17-21(23(3,4)5)22(24)16-18(19)2/h16-17,20,24-25H,6-15H2,1-5H3
InChIKeyNWSRVCYFVFVYNY-UHFFFAOYSA-N
XLogP7.37
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.64
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-hydroxypropyl)-5-methylphenol
CID 117318740
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)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol
CID 87220853
2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol
CID 175601474
dodecyl 3-(5-tert-butyl-4-hydroxy-2-methylphenyl)propanoate
CID 21446624
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
CID 162123967
4-(4-tert-butyl-5-hydroxy-2-methylphenyl)butanoic acid
CID 117379432
1-tert-butyl-2-(2-tert-butyl-5-methyl-4-pentylphenyl)-4-methyl-5-pentylbenzene
CID 175044854
2-tert-butyl-4-(2-hydroxypropyl)-5-methylphenol
CID 117318695
6-tert-butyl-3-methyl-2,4-dioctylphenol
CID 139902763
O-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate
CID 54199359
2,4-dimethyl-5-pentadecylphenol
CID 166008290

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol?
The IUPAC name of 2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol (CID 139881073) is 2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol.
What is the SMILES notation for 2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol?
The canonical SMILES for 2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol is CCCC(S)CCCCCCCCc1cc(C(C)(C)C)c(O)cc1C.
What is the InChIKey of 2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol?
The InChIKey is NWSRVCYFVFVYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40OS/c1-6-13-20(25)15-12-10-8-7-9-11-14-19-17-21(23(3,4)5)22(24)16-18(19)2/h16-17,20,24-25H,6-15H2,1-5H3.
What are the key properties of 2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol?
2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol has a molecular weight of 364.64 g/mol, XLogP of 7.37, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-4-(9-sulfanyldodecyl)phenol is sourced from PubChem (CID 139881073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).