6-methyl-4,6-bis(octylsulfanylmethyl)cyclohexa-1,3-dien-1-ol

C25H46OS2 — CID 66617769

IUPAC6-methyl-4,6-bis(octylsulfanylmethyl)cyclohexa-1,3-dien-1-ol
SMILESCCCCCCCCSCC1=CC=C(O)C(C)(CSCCCCCCCC)C1
InChIInChI=1S/C25H46OS2/c1-4-6-8-10-12-14-18-27-21-23-16-17-24(26)25(3,20-23)22-28-19-15-13-11-9-7-5-2/h16-17,26H,4-15,18-22H2,1-3H3
InChIKeyUYQYTUYNNYZATF-UHFFFAOYSA-N
MW426.78 g/mol
LogP8.95
Rot. Bonds18

About 6-methyl-4,6-bis(octylsulfanylmethyl)cyclohexa-1,3-dien-1-ol

6-methyl-4,6-bis(octylsulfanylmethyl)cyclohexa-1,3-dien-1-ol (PubChem CID 66617769) has the molecular formula C25H46OS2 and a molecular weight of 426.78 g/mol. Its IUPAC name is 6-methyl-4,6-bis(octylsulfanylmethyl)cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name6-methyl-4,6-bis(octylsulfanylmethyl)cyclohexa-1,3-dien-1-ol
PubChem CID66617769
Molecular FormulaC25H46OS2
Molecular Weight426.78 g/mol
Exact Mass426.30
IUPAC Name6-methyl-4,6-bis(octylsulfanylmethyl)cyclohexa-1,3-dien-1-ol
SMILESCCCCCCCCSCC1=CC=C(O)C(C)(CSCCCCCCCC)C1
InChIInChI=1S/C25H46OS2/c1-4-6-8-10-12-14-18-27-21-23-16-17-24(26)25(3,20-23)22-28-19-15-13-11-9-7-5-2/h16-17,26H,4-15,18-22H2,1-3H3
InChIKeyUYQYTUYNNYZATF-UHFFFAOYSA-N
XLogP8.95
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 ≤ 58.95
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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Related Compounds

2-(octylsulfanylmethyl)benzene-1,3-diol
CID 10659558
3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one
CID 71165544
4-bromo-2,6-bis(octylsulfanylmethyl)phenol
CID 71398376
1-ethylsulfanyltetradecane
CID 20788610
1-ethylsulfanyldodecane
CID 534448
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanyltetradecane
CID 87077491
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4,6-bis(octylsulfanylmethyl)cyclohexa-1,3-dien-1-ol?
The IUPAC name of 6-methyl-4,6-bis(octylsulfanylmethyl)cyclohexa-1,3-dien-1-ol (CID 66617769) is 6-methyl-4,6-bis(octylsulfanylmethyl)cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 6-methyl-4,6-bis(octylsulfanylmethyl)cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 6-methyl-4,6-bis(octylsulfanylmethyl)cyclohexa-1,3-dien-1-ol is CCCCCCCCSCC1=CC=C(O)C(C)(CSCCCCCCCC)C1.
What is the InChIKey of 6-methyl-4,6-bis(octylsulfanylmethyl)cyclohexa-1,3-dien-1-ol?
The InChIKey is UYQYTUYNNYZATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46OS2/c1-4-6-8-10-12-14-18-27-21-23-16-17-24(26)25(3,20-23)22-28-19-15-13-11-9-7-5-2/h16-17,26H,4-15,18-22H2,1-3H3.
What are the key properties of 6-methyl-4,6-bis(octylsulfanylmethyl)cyclohexa-1,3-dien-1-ol?
6-methyl-4,6-bis(octylsulfanylmethyl)cyclohexa-1,3-dien-1-ol has a molecular weight of 426.78 g/mol, XLogP of 8.95, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4,6-bis(octylsulfanylmethyl)cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 66617769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).