2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol

C56H100O2S4 — CID 89120375

IUPAC2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol
SMILESCCCCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCCCC)c1.CCCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCCC)c1
InChIInChI=1S/C29H52OS2.C27H48OS2/c1-4-6-8-10-12-14-16-18-20-31-24-27-22-26(3)29(30)28(23-27)25-32-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-29-22-25-20-24(3)27(28)26(21-25)23-30-19-17-15-13-11-9-7-5-2/h22-23,30H,4-21,24-25H2,1-3H3;20-21,28H,4-19,22-23H2,1-3H3
InChIKeyZWRIVNZSYSOWGE-UHFFFAOYSA-N
MW933.68 g/mol
LogP20.12
Rot. Bonds42

About 2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol

2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol (PubChem CID 89120375) has the molecular formula C56H100O2S4 and a molecular weight of 933.68 g/mol. Its IUPAC name is 2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol.

Molecular Properties

Compound Name2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol
PubChem CID89120375
Molecular FormulaC56H100O2S4
Molecular Weight933.68 g/mol
Exact Mass932.66
IUPAC Name2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol
SMILESCCCCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCCCC)c1.CCCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCCC)c1
InChIInChI=1S/C29H52OS2.C27H48OS2/c1-4-6-8-10-12-14-16-18-20-31-24-27-22-26(3)29(30)28(23-27)25-32-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-29-22-25-20-24(3)27(28)26(21-25)23-30-19-17-15-13-11-9-7-5-2/h22-23,30H,4-21,24-25H2,1-3H3;20-21,28H,4-19,22-23H2,1-3H3
InChIKeyZWRIVNZSYSOWGE-UHFFFAOYSA-N
XLogP20.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.68
LogP ≤ 520.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol with MolForge

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Launch Full Analysis

Related Compounds

2-methoxy-4,6-bis(octylsulfanylmethyl)phenol
CID 156698134
2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol
CID 19807786
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
4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol
CID 22065460
4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol
CID 91051445
2-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylsulfanylmethyl]-6-methylphenol
CID 87160979
1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895
4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol
CID 57052930
2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol
CID 21437807
4-methyl-2,6-bis(propylsulfanylmethyl)phenol
CID 141259423

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol?
The IUPAC name of 2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol (CID 89120375) is 2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol.
What is the SMILES notation for 2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol?
The canonical SMILES for 2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol is CCCCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCCCC)c1.CCCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCCC)c1.
What is the InChIKey of 2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol?
The InChIKey is ZWRIVNZSYSOWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52OS2.C27H48OS2/c1-4-6-8-10-12-14-16-18-20-31-24-27-22-26(3)29(30)28(23-27)25-32-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-29-22-25-20-24(3)27(28)26(21-25)23-30-19-17-15-13-11-9-7-5-2/h22-23,30H,4-21,24-25H2,1-3H3;20-21,28H,4-19,22-23H2,1-3H3.
What are the key properties of 2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol?
2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol has a molecular weight of 933.68 g/mol, XLogP of 20.12, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol is sourced from PubChem (CID 89120375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).