3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one

C9H13F5OS — CID 123870607

IUPAC3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one
SMILESCCC=C(C=C(C)C(C)=O)S(F)(F)(F)(F)F
InChIInChI=1S/C9H13F5OS/c1-4-5-9(6-7(2)8(3)15)16(10,11,12,13)14/h5-6H,4H2,1-3H3
InChIKeyBPAHUZXAKDBIPM-UHFFFAOYSA-N
MW264.26 g/mol
LogP5.11
Rot. Bonds4

About 3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one

3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one (PubChem CID 123870607) has the molecular formula C9H13F5OS and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one.

Molecular Properties

Compound Name3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one
PubChem CID123870607
Molecular FormulaC9H13F5OS
Molecular Weight264.26 g/mol
Exact Mass264.06
IUPAC Name3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one
SMILESCCC=C(C=C(C)C(C)=O)S(F)(F)(F)(F)F
InChIInChI=1S/C9H13F5OS/c1-4-5-9(6-7(2)8(3)15)16(10,11,12,13)14/h5-6H,4H2,1-3H3
InChIKeyBPAHUZXAKDBIPM-UHFFFAOYSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.26
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(E)-2-methylpent-2-enoate
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CID 158703292
2-methylpent-2-enamide
CID 66895957
(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one
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(Z)-3-methyl-4-oxopent-2-enethioic S-acid
CID 18944916
butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
CID 171794466
(2Z,4Z)-3-fluoro-4-methyl-2-nitrosohepta-2,4-diene
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N,N-dimethylethanamine;2-methylpent-2-enamide
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one?
The IUPAC name of 3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one (CID 123870607) is 3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one.
What is the SMILES notation for 3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one?
The canonical SMILES for 3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one is CCC=C(C=C(C)C(C)=O)S(F)(F)(F)(F)F.
What is the InChIKey of 3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one?
The InChIKey is BPAHUZXAKDBIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F5OS/c1-4-5-9(6-7(2)8(3)15)16(10,11,12,13)14/h5-6H,4H2,1-3H3.
What are the key properties of 3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one?
3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one has a molecular weight of 264.26 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one is sourced from PubChem (CID 123870607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).