2-tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one

C13H20OS — CID 10242748

IUPAC2-tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCSCC1(C)C=CC=C(C(C)(C)C)C1=O
InChIInChI=1S/C13H20OS/c1-12(2,3)10-7-6-8-13(4,9-15-5)11(10)14/h6-8H,9H2,1-5H3
InChIKeyRSXKYTSOMVYVNO-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.47
Rot. Bonds2

About 2-tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one

2-tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one (PubChem CID 10242748) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
PubChem CID10242748
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name2-tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCSCC1(C)C=CC=C(C(C)(C)C)C1=O
InChIInChI=1S/C13H20OS/c1-12(2,3)10-7-6-8-13(4,9-15-5)11(10)14/h6-8H,9H2,1-5H3
InChIKeyRSXKYTSOMVYVNO-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one (CID 10242748) is 2-tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one is CSCC1(C)C=CC=C(C(C)(C)C)C1=O.
What is the InChIKey of 2-tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is RSXKYTSOMVYVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-12(2,3)10-7-6-8-13(4,9-15-5)11(10)14/h6-8H,9H2,1-5H3.
What are the key properties of 2-tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
2-tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 224.37 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methyl-6-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 10242748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).