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

C26H48OS2 — CID 141101845

IUPAC6,6-dimethyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCSCC1=CC(C)(C)C(O)C(CSCCCCCCCC)=C1
InChIInChI=1S/C26H48OS2/c1-5-7-9-11-13-15-17-28-21-23-19-24(25(27)26(3,4)20-23)22-29-18-16-14-12-10-8-6-2/h19-20,25,27H,5-18,21-22H2,1-4H3
InChIKeySYANMTRIKMEWKA-UHFFFAOYSA-N
MW440.80 g/mol
LogP8.43
Rot. Bonds18

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

6,6-dimethyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 141101845) has the molecular formula C26H48OS2 and a molecular weight of 440.80 g/mol. Its IUPAC name is 6,6-dimethyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6,6-dimethyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
PubChem CID141101845
Molecular FormulaC26H48OS2
Molecular Weight440.80 g/mol
Exact Mass440.31
IUPAC Name6,6-dimethyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCSCC1=CC(C)(C)C(O)C(CSCCCCCCCC)=C1
InChIInChI=1S/C26H48OS2/c1-5-7-9-11-13-15-17-28-21-23-19-24(25(27)26(3,4)20-23)22-29-18-16-14-12-10-8-6-2/h19-20,25,27H,5-18,21-22H2,1-4H3
InChIKeySYANMTRIKMEWKA-UHFFFAOYSA-N
XLogP8.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 58.43
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 6,6-dimethyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 6,6-dimethyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol (CID 141101845) is 6,6-dimethyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6,6-dimethyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6,6-dimethyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol is CCCCCCCCSCC1=CC(C)(C)C(O)C(CSCCCCCCCC)=C1.
What is the InChIKey of 6,6-dimethyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is SYANMTRIKMEWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48OS2/c1-5-7-9-11-13-15-17-28-21-23-19-24(25(27)26(3,4)20-23)22-29-18-16-14-12-10-8-6-2/h19-20,25,27H,5-18,21-22H2,1-4H3.
What are the key properties of 6,6-dimethyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol?
6,6-dimethyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 440.80 g/mol, XLogP of 8.43, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 141101845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).