dimethyl-[(E)-7,7,7-trifluoro-4-methyl-6-oxohept-4-enyl]sulfanium

C10H16F3OS+ — CID 134929098

IUPACdimethyl-[(E)-7,7,7-trifluoro-4-methyl-6-oxohept-4-enyl]sulfanium
SMILESC/C(=C\C(=O)C(F)(F)F)CCC[S+](C)C
InChIInChI=1S/C10H16F3OS/c1-8(5-4-6-15(2)3)7-9(14)10(11,12)13/h7H,4-6H2,1-3H3/q+1/b8-7+
InChIKeyXWLAQIGNBUZLSU-BQYQJAHWSA-N
MW241.30 g/mol
LogP2.72
Rot. Bonds5

About dimethyl-[(E)-7,7,7-trifluoro-4-methyl-6-oxohept-4-enyl]sulfanium

dimethyl-[(E)-7,7,7-trifluoro-4-methyl-6-oxohept-4-enyl]sulfanium (PubChem CID 134929098) has the molecular formula C10H16F3OS+ and a molecular weight of 241.30 g/mol. Its IUPAC name is dimethyl-[(E)-7,7,7-trifluoro-4-methyl-6-oxohept-4-enyl]sulfanium.

Molecular Properties

Compound Namedimethyl-[(E)-7,7,7-trifluoro-4-methyl-6-oxohept-4-enyl]sulfanium
PubChem CID134929098
Molecular FormulaC10H16F3OS+
Molecular Weight241.30 g/mol
Exact Mass241.09
IUPAC Namedimethyl-[(E)-7,7,7-trifluoro-4-methyl-6-oxohept-4-enyl]sulfanium
SMILESC/C(=C\C(=O)C(F)(F)F)CCC[S+](C)C
InChIInChI=1S/C10H16F3OS/c1-8(5-4-6-15(2)3)7-9(14)10(11,12)13/h7H,4-6H2,1-3H3/q+1/b8-7+
InChIKeyXWLAQIGNBUZLSU-BQYQJAHWSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(E)-7,7,7-trifluoro-4-methyl-6-oxohept-4-enyl]sulfanium?
The IUPAC name of dimethyl-[(E)-7,7,7-trifluoro-4-methyl-6-oxohept-4-enyl]sulfanium (CID 134929098) is dimethyl-[(E)-7,7,7-trifluoro-4-methyl-6-oxohept-4-enyl]sulfanium.
What is the SMILES notation for dimethyl-[(E)-7,7,7-trifluoro-4-methyl-6-oxohept-4-enyl]sulfanium?
The canonical SMILES for dimethyl-[(E)-7,7,7-trifluoro-4-methyl-6-oxohept-4-enyl]sulfanium is C/C(=C\C(=O)C(F)(F)F)CCC[S+](C)C.
What is the InChIKey of dimethyl-[(E)-7,7,7-trifluoro-4-methyl-6-oxohept-4-enyl]sulfanium?
The InChIKey is XWLAQIGNBUZLSU-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H16F3OS/c1-8(5-4-6-15(2)3)7-9(14)10(11,12)13/h7H,4-6H2,1-3H3/q+1/b8-7+.
What are the key properties of dimethyl-[(E)-7,7,7-trifluoro-4-methyl-6-oxohept-4-enyl]sulfanium?
dimethyl-[(E)-7,7,7-trifluoro-4-methyl-6-oxohept-4-enyl]sulfanium has a molecular weight of 241.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(E)-7,7,7-trifluoro-4-methyl-6-oxohept-4-enyl]sulfanium is sourced from PubChem (CID 134929098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).