2,6-ditert-butyl-4-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one

C15H20OS — CID 134893429

IUPAC2,6-ditert-butyl-4-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C=S)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H20OS/c1-14(2,3)11-7-10(9-17)8-12(13(11)16)15(4,5)6/h7-8H,1-6H3
InChIKeyJWJLOXIGMPLHND-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.04
Rot. Bonds

About 2,6-ditert-butyl-4-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one (PubChem CID 134893429) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one
PubChem CID134893429
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name2,6-ditert-butyl-4-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C=S)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H20OS/c1-14(2,3)11-7-10(9-17)8-12(13(11)16)15(4,5)6/h7-8H,1-6H3
InChIKeyJWJLOXIGMPLHND-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-Di-t-butyl-p-benzoquinone
CID 12867
2,6-Di-tert-butyl-4-methylene-2,5-cyclohexadienone
CID 107736
3,3',5,5'-Tetra-tert-butyl-4,4'-dibenzoquinone
CID 225283
3,5-Cyclohexadiene-1,2-dione, 3,6-bis(1,1-dimethylethyl)-
CID 141870
2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-ethylidene-
CID 95039
2,6-Ditert-butyl-4-(1-methylethylidene)-2,5-cyclohexadien-1-one
CID 225266
2,4-Cyclopentadien-1-one, 2,5-bis(1,1-dimethylethyl)-
CID 142068
2,5-Cyclohexadien-1-one, 4,4'-(1,2-ethenediylidene)bis(2,6-bis(1,1-dimethylethyl)-
CID 84200
2,6-Di-t-butylcyclohex-2,5-dienone
CID 11085110
2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4,4-dimethyl-
CID 596132
2,3,5-Tritert-butylcyclopenta-2,4-dien-1-one
CID 12450542
(2E)-2-ethylidene-3,5,5-trimethylcyclohex-3-en-1-one
CID 642481

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one (CID 134893429) is 2,6-ditert-butyl-4-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C=S)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one?
The InChIKey is JWJLOXIGMPLHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-14(2,3)11-7-10(9-17)8-12(13(11)16)15(4,5)6/h7-8H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one has a molecular weight of 248.39 g/mol, XLogP of 4.04, 0 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-(sulfanylidenemethylidene)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 134893429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).