(E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one

C9H13F3OS — CID 139648732

IUPAC(E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one
SMILESCS/C(=C/C(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3OS/c1-8(2,3)6(13)5-7(14-4)9(10,11)12/h5H,1-4H3/b7-5+
InChIKeyCTMPMVFDSCMNCA-FNORWQNLSA-N
MW226.26 g/mol
LogP3.41
Rot. Bonds2

About (E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one

(E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one (PubChem CID 139648732) has the molecular formula C9H13F3OS and a molecular weight of 226.26 g/mol. Its IUPAC name is (E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one
PubChem CID139648732
Molecular FormulaC9H13F3OS
Molecular Weight226.26 g/mol
Exact Mass226.06
IUPAC Name(E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one
SMILESCS/C(=C/C(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3OS/c1-8(2,3)6(13)5-7(14-4)9(10,11)12/h5H,1-4H3/b7-5+
InChIKeyCTMPMVFDSCMNCA-FNORWQNLSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfinylhex-4-en-3-one
CID 139648727
(Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfonylhex-4-en-3-one
CID 139648730
(Z)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one
CID 139648736
(Z)-2,2,6,6-tetramethyl-5-methylsulfanylhept-4-en-3-one
CID 15314657

Frequently Asked Questions

What is the IUPAC name of (E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one?
The IUPAC name of (E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one (CID 139648732) is (E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one.
What is the SMILES notation for (E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one?
The canonical SMILES for (E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one is CS/C(=C/C(=O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of (E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one?
The InChIKey is CTMPMVFDSCMNCA-FNORWQNLSA-N. The full InChI is InChI=1S/C9H13F3OS/c1-8(2,3)6(13)5-7(14-4)9(10,11)12/h5H,1-4H3/b7-5+.
What are the key properties of (E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one?
(E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one has a molecular weight of 226.26 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6,6-trifluoro-2,2-dimethyl-5-methylsulfanylhex-4-en-3-one is sourced from PubChem (CID 139648732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).