2,4-bis(dodecylsulfanylmethyl)-6-methylphenol

C33H60OS2 — CID 6850816

IUPAC2,4-bis(dodecylsulfanylmethyl)-6-methylphenol
SMILESCCCCCCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCCCCCC)c1
InChIInChI=1S/C33H60OS2/c1-4-6-8-10-12-14-16-18-20-22-24-35-28-31-26-30(3)33(34)32(27-31)29-36-25-23-21-19-17-15-13-11-9-7-5-2/h26-27,34H,4-25,28-29H2,1-3H3
InChIKeyVTFXHGBOGGGYDO-UHFFFAOYSA-N
MW536.98 g/mol
LogP12.01
Rot. Bonds26

About 2,4-bis(dodecylsulfanylmethyl)-6-methylphenol

2,4-bis(dodecylsulfanylmethyl)-6-methylphenol (PubChem CID 6850816) has the molecular formula C33H60OS2 and a molecular weight of 536.98 g/mol. Its IUPAC name is 2,4-bis(dodecylsulfanylmethyl)-6-methylphenol.

Molecular Properties

Compound Name2,4-bis(dodecylsulfanylmethyl)-6-methylphenol
PubChem CID6850816
Molecular FormulaC33H60OS2
Molecular Weight536.98 g/mol
Exact Mass536.41
IUPAC Name2,4-bis(dodecylsulfanylmethyl)-6-methylphenol
SMILESCCCCCCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCCCCCC)c1
InChIInChI=1S/C33H60OS2/c1-4-6-8-10-12-14-16-18-20-22-24-35-28-31-26-30(3)33(34)32(27-31)29-36-25-23-21-19-17-15-13-11-9-7-5-2/h26-27,34H,4-25,28-29H2,1-3H3
InChIKeyVTFXHGBOGGGYDO-UHFFFAOYSA-N
XLogP12.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.98
LogP ≤ 512.01
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 2,4-bis(dodecylsulfanylmethyl)-6-methylphenol?
The IUPAC name of 2,4-bis(dodecylsulfanylmethyl)-6-methylphenol (CID 6850816) is 2,4-bis(dodecylsulfanylmethyl)-6-methylphenol.
What is the SMILES notation for 2,4-bis(dodecylsulfanylmethyl)-6-methylphenol?
The canonical SMILES for 2,4-bis(dodecylsulfanylmethyl)-6-methylphenol is CCCCCCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCCCCCC)c1.
What is the InChIKey of 2,4-bis(dodecylsulfanylmethyl)-6-methylphenol?
The InChIKey is VTFXHGBOGGGYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60OS2/c1-4-6-8-10-12-14-16-18-20-22-24-35-28-31-26-30(3)33(34)32(27-31)29-36-25-23-21-19-17-15-13-11-9-7-5-2/h26-27,34H,4-25,28-29H2,1-3H3.
What are the key properties of 2,4-bis(dodecylsulfanylmethyl)-6-methylphenol?
2,4-bis(dodecylsulfanylmethyl)-6-methylphenol has a molecular weight of 536.98 g/mol, XLogP of 12.01, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(dodecylsulfanylmethyl)-6-methylphenol is sourced from PubChem (CID 6850816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).