3,4-dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one

C14H22OS3 — CID 10040629

IUPAC3,4-dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCSCC1=C(C)C(C)=CC(CSC)(CSC)C1=O
InChIInChI=1S/C14H22OS3/c1-10-6-14(8-17-4,9-18-5)13(15)12(7-16-3)11(10)2/h6H,7-9H2,1-5H3
InChIKeyJEXXDSZIOKHHEV-UHFFFAOYSA-N
MW302.53 g/mol
LogP3.91
Rot. Bonds6

About 3,4-dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one

3,4-dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one (PubChem CID 10040629) has the molecular formula C14H22OS3 and a molecular weight of 302.53 g/mol. Its IUPAC name is 3,4-dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,4-dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
PubChem CID10040629
Molecular FormulaC14H22OS3
Molecular Weight302.53 g/mol
Exact Mass302.08
IUPAC Name3,4-dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCSCC1=C(C)C(C)=CC(CSC)(CSC)C1=O
InChIInChI=1S/C14H22OS3/c1-10-6-14(8-17-4,9-18-5)13(15)12(7-16-3)11(10)2/h6H,7-9H2,1-5H3
InChIKeyJEXXDSZIOKHHEV-UHFFFAOYSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.53
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,4-dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one (CID 10040629) is 3,4-dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,4-dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,4-dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one is CSCC1=C(C)C(C)=CC(CSC)(CSC)C1=O.
What is the InChIKey of 3,4-dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is JEXXDSZIOKHHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS3/c1-10-6-14(8-17-4,9-18-5)13(15)12(7-16-3)11(10)2/h6H,7-9H2,1-5H3.
What are the key properties of 3,4-dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
3,4-dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 302.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2,6,6-tris(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 10040629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).