1,5-dibromo-6-methyl-5-methylsulfanyl-3-(trifluoromethylsulfonyl)cyclohexa-1,3-diene

C9H9Br2F3O2S2 — CID 173059980

IUPAC1,5-dibromo-6-methyl-5-methylsulfanyl-3-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
SMILESCSC1(Br)C=C(S(=O)(=O)C(F)(F)F)C=C(Br)C1C
InChIInChI=1S/C9H9Br2F3O2S2/c1-5-7(10)3-6(4-8(5,11)17-2)18(15,16)9(12,13)14/h3-5H,1-2H3
InChIKeyYOJFRQIPSXXESF-UHFFFAOYSA-N
MW430.11 g/mol
LogP4.19
Rot. Bonds2

About 1,5-dibromo-6-methyl-5-methylsulfanyl-3-(trifluoromethylsulfonyl)cyclohexa-1,3-diene

1,5-dibromo-6-methyl-5-methylsulfanyl-3-(trifluoromethylsulfonyl)cyclohexa-1,3-diene (PubChem CID 173059980) has the molecular formula C9H9Br2F3O2S2 and a molecular weight of 430.11 g/mol. Its IUPAC name is 1,5-dibromo-6-methyl-5-methylsulfanyl-3-(trifluoromethylsulfonyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-dibromo-6-methyl-5-methylsulfanyl-3-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
PubChem CID173059980
Molecular FormulaC9H9Br2F3O2S2
Molecular Weight430.11 g/mol
Exact Mass427.84
IUPAC Name1,5-dibromo-6-methyl-5-methylsulfanyl-3-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
SMILESCSC1(Br)C=C(S(=O)(=O)C(F)(F)F)C=C(Br)C1C
InChIInChI=1S/C9H9Br2F3O2S2/c1-5-7(10)3-6(4-8(5,11)17-2)18(15,16)9(12,13)14/h3-5H,1-2H3
InChIKeyYOJFRQIPSXXESF-UHFFFAOYSA-N
XLogP4.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.11
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-6-methyl-5-methylsulfanyl-3-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The IUPAC name of 1,5-dibromo-6-methyl-5-methylsulfanyl-3-(trifluoromethylsulfonyl)cyclohexa-1,3-diene (CID 173059980) is 1,5-dibromo-6-methyl-5-methylsulfanyl-3-(trifluoromethylsulfonyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,5-dibromo-6-methyl-5-methylsulfanyl-3-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The canonical SMILES for 1,5-dibromo-6-methyl-5-methylsulfanyl-3-(trifluoromethylsulfonyl)cyclohexa-1,3-diene is CSC1(Br)C=C(S(=O)(=O)C(F)(F)F)C=C(Br)C1C.
What is the InChIKey of 1,5-dibromo-6-methyl-5-methylsulfanyl-3-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The InChIKey is YOJFRQIPSXXESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2F3O2S2/c1-5-7(10)3-6(4-8(5,11)17-2)18(15,16)9(12,13)14/h3-5H,1-2H3.
What are the key properties of 1,5-dibromo-6-methyl-5-methylsulfanyl-3-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
1,5-dibromo-6-methyl-5-methylsulfanyl-3-(trifluoromethylsulfonyl)cyclohexa-1,3-diene has a molecular weight of 430.11 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-6-methyl-5-methylsulfanyl-3-(trifluoromethylsulfonyl)cyclohexa-1,3-diene is sourced from PubChem (CID 173059980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).