4-bromo-2,6-bis(octylsulfanylmethyl)phenol

C24H41BrOS2 — CID 71398376

IUPAC4-bromo-2,6-bis(octylsulfanylmethyl)phenol
SMILESCCCCCCCCSCc1cc(Br)cc(CSCCCCCCCC)c1O
InChIInChI=1S/C24H41BrOS2/c1-3-5-7-9-11-13-15-27-19-21-17-23(25)18-22(24(21)26)20-28-16-14-12-10-8-6-4-2/h17-18,26H,3-16,19-20H2,1-2H3
InChIKeyAVSZDVZIJHLRLW-UHFFFAOYSA-N
MW489.63 g/mol
LogP9.34
Rot. Bonds18

About 4-bromo-2,6-bis(octylsulfanylmethyl)phenol

4-bromo-2,6-bis(octylsulfanylmethyl)phenol (PubChem CID 71398376) has the molecular formula C24H41BrOS2 and a molecular weight of 489.63 g/mol. Its IUPAC name is 4-bromo-2,6-bis(octylsulfanylmethyl)phenol.

Molecular Properties

Compound Name4-bromo-2,6-bis(octylsulfanylmethyl)phenol
PubChem CID71398376
Molecular FormulaC24H41BrOS2
Molecular Weight489.63 g/mol
Exact Mass488.18
IUPAC Name4-bromo-2,6-bis(octylsulfanylmethyl)phenol
SMILESCCCCCCCCSCc1cc(Br)cc(CSCCCCCCCC)c1O
InChIInChI=1S/C24H41BrOS2/c1-3-5-7-9-11-13-15-27-19-21-17-23(25)18-22(24(21)26)20-28-16-14-12-10-8-6-4-2/h17-18,26H,3-16,19-20H2,1-2H3
InChIKeyAVSZDVZIJHLRLW-UHFFFAOYSA-N
XLogP9.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.63
LogP ≤ 59.34
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-methyl-2,6-bis(pentylsulfanylmethyl)phenol
CID 141259435
4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol
CID 22065460
2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol
CID 89120375
2-methoxy-4,6-bis(octylsulfanylmethyl)phenol
CID 156698134
2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol
CID 22065486
4-methyl-2,6-bis(propylsulfanylmethyl)phenol
CID 141259423
3-bromo-5-(pentylsulfanylmethyl)aniline
CID 107748470
2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol
CID 19807786
4-bromo-2-hexyl-6-methoxyphenol
CID 20721135
2-(octylsulfanylmethyl)benzene-1,3-diol
CID 10659558
1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone
CID 107752504
1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-bis(octylsulfanylmethyl)phenol?
The IUPAC name of 4-bromo-2,6-bis(octylsulfanylmethyl)phenol (CID 71398376) is 4-bromo-2,6-bis(octylsulfanylmethyl)phenol.
What is the SMILES notation for 4-bromo-2,6-bis(octylsulfanylmethyl)phenol?
The canonical SMILES for 4-bromo-2,6-bis(octylsulfanylmethyl)phenol is CCCCCCCCSCc1cc(Br)cc(CSCCCCCCCC)c1O.
What is the InChIKey of 4-bromo-2,6-bis(octylsulfanylmethyl)phenol?
The InChIKey is AVSZDVZIJHLRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41BrOS2/c1-3-5-7-9-11-13-15-27-19-21-17-23(25)18-22(24(21)26)20-28-16-14-12-10-8-6-4-2/h17-18,26H,3-16,19-20H2,1-2H3.
What are the key properties of 4-bromo-2,6-bis(octylsulfanylmethyl)phenol?
4-bromo-2,6-bis(octylsulfanylmethyl)phenol has a molecular weight of 489.63 g/mol, XLogP of 9.34, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-bis(octylsulfanylmethyl)phenol is sourced from PubChem (CID 71398376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).