2-methyl-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol

C25H44OS2 — CID 141059066

IUPAC2-methyl-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol
SMILESCCCCCCCCSC=C1C=C(C)C(O)C(=CSCCCCCCCC)C1
InChIInChI=1S/C25H44OS2/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/h18,20-21,25-26H,4-17,19H2,1-3H3
InChIKeyHHRAWPICZKGGFQ-UHFFFAOYSA-N
MW424.76 g/mol
LogP8.65
Rot. Bonds16

About 2-methyl-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol

2-methyl-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol (PubChem CID 141059066) has the molecular formula C25H44OS2 and a molecular weight of 424.76 g/mol. Its IUPAC name is 2-methyl-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name2-methyl-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol
PubChem CID141059066
Molecular FormulaC25H44OS2
Molecular Weight424.76 g/mol
Exact Mass424.28
IUPAC Name2-methyl-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol
SMILESCCCCCCCCSC=C1C=C(C)C(O)C(=CSCCCCCCCC)C1
InChIInChI=1S/C25H44OS2/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/h18,20-21,25-26H,4-17,19H2,1-3H3
InChIKeyHHRAWPICZKGGFQ-UHFFFAOYSA-N
XLogP8.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.76
LogP ≤ 58.65
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-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol?
The IUPAC name of 2-methyl-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol (CID 141059066) is 2-methyl-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol.
What is the SMILES notation for 2-methyl-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol?
The canonical SMILES for 2-methyl-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol is CCCCCCCCSC=C1C=C(C)C(O)C(=CSCCCCCCCC)C1.
What is the InChIKey of 2-methyl-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol?
The InChIKey is HHRAWPICZKGGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44OS2/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/h18,20-21,25-26H,4-17,19H2,1-3H3.
What are the key properties of 2-methyl-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol?
2-methyl-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol has a molecular weight of 424.76 g/mol, XLogP of 8.65, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol is sourced from PubChem (CID 141059066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).