2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol

C18H21F9OS — CID 58330185

IUPAC2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol
SMILESCc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H21F9OS/c1-10-7-11(13(28)12(8-10)14(2,3)4)9-29-6-5-15(19,20)16(21,22)17(23,24)18(25,26)27/h7-8,28H,5-6,9H2,1-4H3
InChIKeyRGGXDIWSUUFETI-UHFFFAOYSA-N
MW456.41 g/mol
LogP7.09
Rot. Bonds7

About 2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol

2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol (PubChem CID 58330185) has the molecular formula C18H21F9OS and a molecular weight of 456.41 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol
PubChem CID58330185
Molecular FormulaC18H21F9OS
Molecular Weight456.41 g/mol
Exact Mass456.12
IUPAC Name2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol
SMILESCc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H21F9OS/c1-10-7-11(13(28)12(8-10)14(2,3)4)9-29-6-5-15(19,20)16(21,22)17(23,24)18(25,26)27/h7-8,28H,5-6,9H2,1-4H3
InChIKeyRGGXDIWSUUFETI-UHFFFAOYSA-N
XLogP7.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol
CID 58027799
2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenol;4-methylaniline
CID 143593643
bis[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] benzene-1,4-dicarboxylate
CID 89024589
6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine
CID 58330184
2-tert-butyl-6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)ethyl]-4-methylphenol;dichlorotitanium
CID 11027093
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propyl]-4-methylphenol
CID 24841439
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;carbanide;titanium(2+)
CID 15770367
1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene
CID 89024571
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;ethane-1,2-diol
CID 88830075
2-tert-butyl-6-[10-(3-tert-butyl-2-hydroxy-5-methylphenyl)decyl]-4-methylphenol
CID 21053639
4-methyl-2,6-bis(propylsulfanylmethyl)phenol
CID 141259423

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol?
The IUPAC name of 2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol (CID 58330185) is 2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol.
What is the SMILES notation for 2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol?
The canonical SMILES for 2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol is Cc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol?
The InChIKey is RGGXDIWSUUFETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F9OS/c1-10-7-11(13(28)12(8-10)14(2,3)4)9-29-6-5-15(19,20)16(21,22)17(23,24)18(25,26)27/h7-8,28H,5-6,9H2,1-4H3.
What are the key properties of 2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol?
2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol has a molecular weight of 456.41 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenol is sourced from PubChem (CID 58330185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).