4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol

C36H66OS2 — CID 22065460

IUPAC4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol
SMILESCCCCCCCCCCCCSCc1cc(C(C)(C)C)cc(CSCCCCCCCCCCCC)c1O
InChIInChI=1S/C36H66OS2/c1-6-8-10-12-14-16-18-20-22-24-26-38-30-32-28-34(36(3,4)5)29-33(35(32)37)31-39-27-25-23-21-19-17-15-13-11-9-7-2/h28-29,37H,6-27,30-31H2,1-5H3
InChIKeyQFYBZSWKSGOGKS-UHFFFAOYSA-N
MW579.06 g/mol
LogP13.00
Rot. Bonds26

About 4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol

4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol (PubChem CID 22065460) has the molecular formula C36H66OS2 and a molecular weight of 579.06 g/mol. Its IUPAC name is 4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol
PubChem CID22065460
Molecular FormulaC36H66OS2
Molecular Weight579.06 g/mol
Exact Mass578.46
IUPAC Name4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol
SMILESCCCCCCCCCCCCSCc1cc(C(C)(C)C)cc(CSCCCCCCCCCCCC)c1O
InChIInChI=1S/C36H66OS2/c1-6-8-10-12-14-16-18-20-22-24-26-38-30-32-28-34(36(3,4)5)29-33(35(32)37)31-39-27-25-23-21-19-17-15-13-11-9-7-2/h28-29,37H,6-27,30-31H2,1-5H3
InChIKeyQFYBZSWKSGOGKS-UHFFFAOYSA-N
XLogP13.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.06
LogP ≤ 513.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2,6-bis(octylsulfanylmethyl)phenol
CID 71398376
4-methyl-2,6-bis(pentylsulfanylmethyl)phenol
CID 141259435
2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol
CID 22065486
2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol
CID 89120375
2-methoxy-4,6-bis(octylsulfanylmethyl)phenol
CID 156698134
1-tert-butyl-4-(octylsulfanylmethyl)benzene
CID 10803615
bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+))
CID 139141575
4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate
CID 169276219
4-methyl-2,6-bis(propylsulfanylmethyl)phenol
CID 141259423
2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol
CID 155191739
2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol
CID 19807786
2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol
CID 10941338

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol?
The IUPAC name of 4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol (CID 22065460) is 4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol.
What is the SMILES notation for 4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol?
The canonical SMILES for 4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol is CCCCCCCCCCCCSCc1cc(C(C)(C)C)cc(CSCCCCCCCCCCCC)c1O.
What is the InChIKey of 4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol?
The InChIKey is QFYBZSWKSGOGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66OS2/c1-6-8-10-12-14-16-18-20-22-24-26-38-30-32-28-34(36(3,4)5)29-33(35(32)37)31-39-27-25-23-21-19-17-15-13-11-9-7-2/h28-29,37H,6-27,30-31H2,1-5H3.
What are the key properties of 4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol?
4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol has a molecular weight of 579.06 g/mol, XLogP of 13.00, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol is sourced from PubChem (CID 22065460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).