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

C12H18OS2 — CID 10243470

IUPAC2-ethyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCCC1=CC=CC(CSC)(CSC)C1=O
InChIInChI=1S/C12H18OS2/c1-4-10-6-5-7-12(8-14-2,9-15-3)11(10)13/h5-7H,4,8-9H2,1-3H3
InChIKeyZTQUMIPRUUBFPJ-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.17
Rot. Bonds5

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

2-ethyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one (PubChem CID 10243470) has the molecular formula C12H18OS2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 2-ethyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-ethyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
PubChem CID10243470
Molecular FormulaC12H18OS2
Molecular Weight242.41 g/mol
Exact Mass242.08
IUPAC Name2-ethyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCCC1=CC=CC(CSC)(CSC)C1=O
InChIInChI=1S/C12H18OS2/c1-4-10-6-5-7-12(8-14-2,9-15-3)11(10)13/h5-7H,4,8-9H2,1-3H3
InChIKeyZTQUMIPRUUBFPJ-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-ethyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one (CID 10243470) is 2-ethyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-ethyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-ethyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one is CCC1=CC=CC(CSC)(CSC)C1=O.
What is the InChIKey of 2-ethyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is ZTQUMIPRUUBFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS2/c1-4-10-6-5-7-12(8-14-2,9-15-3)11(10)13/h5-7H,4,8-9H2,1-3H3.
What are the key properties of 2-ethyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
2-ethyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 242.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 10243470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).