2-butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one

C14H22OS2 — CID 11777943

IUPAC2-butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCCC(C)C1=CC=CC(CSC)(CSC)C1=O
InChIInChI=1S/C14H22OS2/c1-5-11(2)12-7-6-8-14(9-16-3,10-17-4)13(12)15/h6-8,11H,5,9-10H2,1-4H3
InChIKeyJSWADJOOWDFBLN-UHFFFAOYSA-N
MW270.46 g/mol
LogP3.81
Rot. Bonds6

About 2-butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one

2-butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one (PubChem CID 11777943) has the molecular formula C14H22OS2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 2-butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
PubChem CID11777943
Molecular FormulaC14H22OS2
Molecular Weight270.46 g/mol
Exact Mass270.11
IUPAC Name2-butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCCC(C)C1=CC=CC(CSC)(CSC)C1=O
InChIInChI=1S/C14H22OS2/c1-5-11(2)12-7-6-8-14(9-16-3,10-17-4)13(12)15/h6-8,11H,5,9-10H2,1-4H3
InChIKeyJSWADJOOWDFBLN-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Butanone, 3-(methylthio)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
CID 3085388
6-(Methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one
CID 10105644
2-Tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 10242748
2-Tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 10399886
2-Butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 11776911
2,4,6-Trimethyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
CID 11830368
2,6-Dimethyl-6-[(methylthio)methyl]-2,4-cyclohexadien-1-one
CID 13031538
(4-Fluorocyclohexa-1,5-dien-1-yl)-[4-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanone
CID 163738900
4-[Bis(octylsulfanyl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 11005697
4-[Bis(octylsulfanyl)methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one
CID 15193190
2-Methyl-5-(1-(methylthio)propan-2-yl)cyclohex-2-en-1-one
CID 134128380
5-(1-(Ethylthio)propan-2-yl)-2-methylcyclohex-2-en-1-one
CID 134128381

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one (CID 11777943) is 2-butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one is CCC(C)C1=CC=CC(CSC)(CSC)C1=O.
What is the InChIKey of 2-butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is JSWADJOOWDFBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS2/c1-5-11(2)12-7-6-8-14(9-16-3,10-17-4)13(12)15/h6-8,11H,5,9-10H2,1-4H3.
What are the key properties of 2-butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
2-butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 270.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 11777943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).