2-tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one

C15H22OS — CID 10399886

IUPAC2-tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1(CSC)C=CC=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H22OS/c1-6-9-15(11-17-5)10-7-8-12(13(15)16)14(2,3)4/h6-8,10H,1,9,11H2,2-5H3
InChIKeyRJWONQINBLPVOZ-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.02
Rot. Bonds4

About 2-tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one

2-tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one (PubChem CID 10399886) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
PubChem CID10399886
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name2-tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1(CSC)C=CC=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H22OS/c1-6-9-15(11-17-5)10-7-8-12(13(15)16)14(2,3)4/h6-8,10H,1,9,11H2,2-5H3
InChIKeyRJWONQINBLPVOZ-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}

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Related Compounds

1-Butanone, 3-(methylthio)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
CID 3085388
8,10-Ditert-butyl-3,4-dimethyl-1-thiaspiro[5.5]undeca-3,7,10-trien-9-one
CID 403532
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-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-tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one (CID 10399886) is 2-tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one is C=CCC1(CSC)C=CC=C(C(C)(C)C)C1=O.
What is the InChIKey of 2-tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The InChIKey is RJWONQINBLPVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-6-9-15(11-17-5)10-7-8-12(13(15)16)14(2,3)4/h6-8,10H,1,9,11H2,2-5H3.
What are the key properties of 2-tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one?
2-tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one has a molecular weight of 250.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 10399886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).