2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one

C15H22OS — CID 11776911

IUPAC2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1(CSC)C=CC=C(C(C)CC)C1=O
InChIInChI=1S/C15H22OS/c1-5-9-15(11-17-4)10-7-8-13(14(15)16)12(3)6-2/h5,7-8,10,12H,1,6,9,11H2,2-4H3
InChIKeyUPLXWCIAJJRFRV-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.02
Rot. Bonds6

About 2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one

2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one (PubChem CID 11776911) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
PubChem CID11776911
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1(CSC)C=CC=C(C(C)CC)C1=O
InChIInChI=1S/C15H22OS/c1-5-9-15(11-17-4)10-7-8-13(14(15)16)12(3)6-2/h5,7-8,10,12H,1,6,9,11H2,2-4H3
InChIKeyUPLXWCIAJJRFRV-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one with MolForge

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

Launch Full Analysis

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
2,4,6-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
5-(1-(Tert-butylthio)propan-2-yl)-2-methylcyclohex-2-en-1-one
CID 134128389

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one (CID 11776911) is 2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one is C=CCC1(CSC)C=CC=C(C(C)CC)C1=O.
What is the InChIKey of 2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The InChIKey is UPLXWCIAJJRFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-5-9-15(11-17-4)10-7-8-13(14(15)16)12(3)6-2/h5,7-8,10,12H,1,6,9,11H2,2-4H3.
What are the key properties of 2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one?
2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one has a molecular weight of 250.41 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 11776911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).