2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol

C23H40OS — CID 141496153

IUPAC2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCSC=C1C=C(C(C)(C)C)C=C(C(C)(C)C)C1O
InChIInChI=1S/C23H40OS/c1-8-9-10-11-12-13-14-25-17-18-15-19(22(2,3)4)16-20(21(18)24)23(5,6)7/h15-17,21,24H,8-14H2,1-7H3
InChIKeyWMLLDQGFVWTLQT-UHFFFAOYSA-N
MW364.64 g/mol
LogP7.28
Rot. Bonds8

About 2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol

2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol (PubChem CID 141496153) has the molecular formula C23H40OS and a molecular weight of 364.64 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol
PubChem CID141496153
Molecular FormulaC23H40OS
Molecular Weight364.64 g/mol
Exact Mass364.28
IUPAC Name2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol
SMILESCCCCCCCCSC=C1C=C(C(C)(C)C)C=C(C(C)(C)C)C1O
InChIInChI=1S/C23H40OS/c1-8-9-10-11-12-13-14-25-17-18-15-19(22(2,3)4)16-20(21(18)24)23(5,6)7/h15-17,21,24H,8-14H2,1-7H3
InChIKeyWMLLDQGFVWTLQT-UHFFFAOYSA-N
XLogP7.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.64
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol (CID 141496153) is 2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol is CCCCCCCCSC=C1C=C(C(C)(C)C)C=C(C(C)(C)C)C1O.
What is the InChIKey of 2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol?
The InChIKey is WMLLDQGFVWTLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40OS/c1-8-9-10-11-12-13-14-25-17-18-15-19(22(2,3)4)16-20(21(18)24)23(5,6)7/h15-17,21,24H,8-14H2,1-7H3.
What are the key properties of 2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol?
2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol has a molecular weight of 364.64 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 141496153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).