6-methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol

C25H46OS2 — CID 123221666

IUPAC6-methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCSCC1=CC(C)C(O)C(CSCCCCCCCC)=C1
InChIInChI=1S/C25H46OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,22,25-26H,4-17,20-21H2,1-3H3
InChIKeyPKBASKRSHAOSIZ-UHFFFAOYSA-N
MW426.78 g/mol
LogP8.04
Rot. Bonds18

About 6-methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol

6-methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 123221666) has the molecular formula C25H46OS2 and a molecular weight of 426.78 g/mol. Its IUPAC name is 6-methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
PubChem CID123221666
Molecular FormulaC25H46OS2
Molecular Weight426.78 g/mol
Exact Mass426.30
IUPAC Name6-methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCSCC1=CC(C)C(O)C(CSCCCCCCCC)=C1
InChIInChI=1S/C25H46OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,22,25-26H,4-17,20-21H2,1-3H3
InChIKeyPKBASKRSHAOSIZ-UHFFFAOYSA-N
XLogP8.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.78
LogP ≤ 58.04
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 6-methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol (CID 123221666) is 6-methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol is CCCCCCCCSCC1=CC(C)C(O)C(CSCCCCCCCC)=C1.
What is the InChIKey of 6-methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is PKBASKRSHAOSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,22,25-26H,4-17,20-21H2,1-3H3.
What are the key properties of 6-methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
6-methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 426.78 g/mol, XLogP of 8.04, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 123221666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).