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

C25H46OS2 — CID 139410562

IUPAC2-methyl-1,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCSCC1=CCC(O)(CSCCCCCCCC)C(C)=C1
InChIInChI=1S/C25H46OS2/c1-4-6-8-10-12-14-18-27-21-24-16-17-25(26,23(3)20-24)22-28-19-15-13-11-9-7-5-2/h16,20,26H,4-15,17-19,21-22H2,1-3H3
InChIKeyNINMZNTWWDICJZ-UHFFFAOYSA-N
MW426.78 g/mol
LogP8.18
Rot. Bonds18

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

2-methyl-1,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 139410562) has the molecular formula C25H46OS2 and a molecular weight of 426.78 g/mol. Its IUPAC name is 2-methyl-1,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2-methyl-1,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
PubChem CID139410562
Molecular FormulaC25H46OS2
Molecular Weight426.78 g/mol
Exact Mass426.30
IUPAC Name2-methyl-1,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCSCC1=CCC(O)(CSCCCCCCCC)C(C)=C1
InChIInChI=1S/C25H46OS2/c1-4-6-8-10-12-14-18-27-21-24-16-17-25(26,23(3)20-24)22-28-19-15-13-11-9-7-5-2/h16,20,26H,4-15,17-19,21-22H2,1-3H3
InChIKeyNINMZNTWWDICJZ-UHFFFAOYSA-N
XLogP8.18
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 ≤ 58.18
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-1,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 2-methyl-1,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol (CID 139410562) is 2-methyl-1,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 2-methyl-1,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 2-methyl-1,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol is CCCCCCCCSCC1=CCC(O)(CSCCCCCCCC)C(C)=C1.
What is the InChIKey of 2-methyl-1,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is NINMZNTWWDICJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46OS2/c1-4-6-8-10-12-14-18-27-21-24-16-17-25(26,23(3)20-24)22-28-19-15-13-11-9-7-5-2/h16,20,26H,4-15,17-19,21-22H2,1-3H3.
What are the key properties of 2-methyl-1,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
2-methyl-1,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 426.78 g/mol, XLogP of 8.18, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 139410562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).