2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol

C25H44O2S2 — CID 19807786

IUPAC2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol
SMILESCCCCCCCCSCc1cc(CS(=O)CCCCCCCC)cc(C)c1O
InChIInChI=1S/C25H44O2S2/c1-4-6-8-10-12-14-16-28-20-24-19-23(18-22(3)25(24)26)21-29(27)17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3
InChIKeyVEMBUWUIHDFQPW-UHFFFAOYSA-N
MW440.76 g/mol
LogP7.90
Rot. Bonds18

About 2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol

2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol (PubChem CID 19807786) has the molecular formula C25H44O2S2 and a molecular weight of 440.76 g/mol. Its IUPAC name is 2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol.

Molecular Properties

Compound Name2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol
PubChem CID19807786
Molecular FormulaC25H44O2S2
Molecular Weight440.76 g/mol
Exact Mass440.28
IUPAC Name2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol
SMILESCCCCCCCCSCc1cc(CS(=O)CCCCCCCC)cc(C)c1O
InChIInChI=1S/C25H44O2S2/c1-4-6-8-10-12-14-16-28-20-24-19-23(18-22(3)25(24)26)21-29(27)17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3
InChIKeyVEMBUWUIHDFQPW-UHFFFAOYSA-N
XLogP7.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 57.90
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol?
The IUPAC name of 2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol (CID 19807786) is 2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol.
What is the SMILES notation for 2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol?
The canonical SMILES for 2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol is CCCCCCCCSCc1cc(CS(=O)CCCCCCCC)cc(C)c1O.
What is the InChIKey of 2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol?
The InChIKey is VEMBUWUIHDFQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2S2/c1-4-6-8-10-12-14-16-28-20-24-19-23(18-22(3)25(24)26)21-29(27)17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3.
What are the key properties of 2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol?
2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol has a molecular weight of 440.76 g/mol, XLogP of 7.90, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(octylsulfanylmethyl)-4-(octylsulfinylmethyl)phenol is sourced from PubChem (CID 19807786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).