2,6-ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane

C21H36OS — CID 158122599

IUPAC2,6-ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane
SMILESCC.CCCCSC=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C19H30OS.C2H6/c1-8-9-10-21-13-14-11-15(18(2,3)4)17(20)16(12-14)19(5,6)7;1-2/h11-13H,8-10H2,1-7H3;1-2H3
InChIKeyFRTZKNBHTUZJNA-UHFFFAOYSA-N
MW336.59 g/mol
LogP6.96
Rot. Bonds4

About 2,6-ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane

2,6-ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane (PubChem CID 158122599) has the molecular formula C21H36OS and a molecular weight of 336.59 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane
PubChem CID158122599
Molecular FormulaC21H36OS
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name2,6-ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane
SMILESCC.CCCCSC=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C19H30OS.C2H6/c1-8-9-10-21-13-14-11-15(18(2,3)4)17(20)16(12-14)19(5,6)7;1-2/h11-13H,8-10H2,1-7H3;1-2H3
InChIKeyFRTZKNBHTUZJNA-UHFFFAOYSA-N
XLogP6.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,6-ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane?
The IUPAC name of 2,6-ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane (CID 158122599) is 2,6-ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane.
What is the SMILES notation for 2,6-ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane?
The canonical SMILES for 2,6-ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane is CC.CCCCSC=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane?
The InChIKey is FRTZKNBHTUZJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30OS.C2H6/c1-8-9-10-21-13-14-11-15(18(2,3)4)17(20)16(12-14)19(5,6)7;1-2/h11-13H,8-10H2,1-7H3;1-2H3.
What are the key properties of 2,6-ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane?
2,6-ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane has a molecular weight of 336.59 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(butylsulfanylmethylidene)cyclohexa-2,5-dien-1-one;ethane is sourced from PubChem (CID 158122599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).