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

C25H44O2S2 — CID 156698134

IUPAC2-methoxy-4,6-bis(octylsulfanylmethyl)phenol
SMILESCCCCCCCCSCc1cc(CSCCCCCCCC)c(O)c(OC)c1
InChIInChI=1S/C25H44O2S2/c1-4-6-8-10-12-14-16-28-20-22-18-23(25(26)24(19-22)27-3)21-29-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3
InChIKeyODSXWWAVQQATGB-UHFFFAOYSA-N
MW440.76 g/mol
LogP8.59
Rot. Bonds19

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

2-methoxy-4,6-bis(octylsulfanylmethyl)phenol (PubChem CID 156698134) has the molecular formula C25H44O2S2 and a molecular weight of 440.76 g/mol. Its IUPAC name is 2-methoxy-4,6-bis(octylsulfanylmethyl)phenol.

Molecular Properties

Compound Name2-methoxy-4,6-bis(octylsulfanylmethyl)phenol
PubChem CID156698134
Molecular FormulaC25H44O2S2
Molecular Weight440.76 g/mol
Exact Mass440.28
IUPAC Name2-methoxy-4,6-bis(octylsulfanylmethyl)phenol
SMILESCCCCCCCCSCc1cc(CSCCCCCCCC)c(O)c(OC)c1
InChIInChI=1S/C25H44O2S2/c1-4-6-8-10-12-14-16-28-20-22-18-23(25(26)24(19-22)27-3)21-29-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3
InChIKeyODSXWWAVQQATGB-UHFFFAOYSA-N
XLogP8.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxy-4,6-bis(octylsulfanylmethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol
CID 89120375
2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol
CID 22065486
4-methyl-2,6-bis(pentylsulfanylmethyl)phenol
CID 141259435
4-bromo-2,6-bis(octylsulfanylmethyl)phenol
CID 71398376
2,6-dimethoxy-4-pentylphenol
CID 22625510
4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol
CID 22065460
4-bromo-2-hexyl-6-methoxyphenol
CID 20721135
2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol
CID 19807786
3-methoxy-5-(pentylsulfanylmethyl)aniline
CID 107748583
1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895
4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754500
2,4-dimethoxy-6-pentylphenol
CID 13197794

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4,6-bis(octylsulfanylmethyl)phenol?
The IUPAC name of 2-methoxy-4,6-bis(octylsulfanylmethyl)phenol (CID 156698134) is 2-methoxy-4,6-bis(octylsulfanylmethyl)phenol.
What is the SMILES notation for 2-methoxy-4,6-bis(octylsulfanylmethyl)phenol?
The canonical SMILES for 2-methoxy-4,6-bis(octylsulfanylmethyl)phenol is CCCCCCCCSCc1cc(CSCCCCCCCC)c(O)c(OC)c1.
What is the InChIKey of 2-methoxy-4,6-bis(octylsulfanylmethyl)phenol?
The InChIKey is ODSXWWAVQQATGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2S2/c1-4-6-8-10-12-14-16-28-20-22-18-23(25(26)24(19-22)27-3)21-29-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3.
What are the key properties of 2-methoxy-4,6-bis(octylsulfanylmethyl)phenol?
2-methoxy-4,6-bis(octylsulfanylmethyl)phenol has a molecular weight of 440.76 g/mol, XLogP of 8.59, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4,6-bis(octylsulfanylmethyl)phenol is sourced from PubChem (CID 156698134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).