(Z)-1,1,2,2-tetrafluoro-6-methyl-5-sulfanylhept-4-en-3-one

C8H10F4OS — CID 5463572

IUPAC(Z)-1,1,2,2-tetrafluoro-6-methyl-5-sulfanylhept-4-en-3-one
SMILESCC(C)/C(S)=C/C(=O)C(F)(F)C(F)F
InChIInChI=1S/C8H10F4OS/c1-4(2)5(14)3-6(13)8(11,12)7(9)10/h3-4,7,14H,1-2H3/b5-3-
InChIKeyUAKRIXYCJORWPW-HYXAFXHYSA-N
MW230.23 g/mol
LogP2.93
Rot. Bonds4

About (Z)-1,1,2,2-tetrafluoro-6-methyl-5-sulfanylhept-4-en-3-one

(Z)-1,1,2,2-tetrafluoro-6-methyl-5-sulfanylhept-4-en-3-one (PubChem CID 5463572) has the molecular formula C8H10F4OS and a molecular weight of 230.23 g/mol. Its IUPAC name is (Z)-1,1,2,2-tetrafluoro-6-methyl-5-sulfanylhept-4-en-3-one.

Molecular Properties

Compound Name(Z)-1,1,2,2-tetrafluoro-6-methyl-5-sulfanylhept-4-en-3-one
PubChem CID5463572
Molecular FormulaC8H10F4OS
Molecular Weight230.23 g/mol
Exact Mass230.04
IUPAC Name(Z)-1,1,2,2-tetrafluoro-6-methyl-5-sulfanylhept-4-en-3-one
SMILESCC(C)/C(S)=C/C(=O)C(F)(F)C(F)F
InChIInChI=1S/C8H10F4OS/c1-4(2)5(14)3-6(13)8(11,12)7(9)10/h3-4,7,14H,1-2H3/b5-3-
InChIKeyUAKRIXYCJORWPW-HYXAFXHYSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 12505908
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CID 5340400
(Z)-1-(dimethylamino)-4,4,5,5-tetrafluoro-1-phenylpent-1-en-3-one
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3,3,4-trifluoropentan-2-one
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(3R)-3-fluorobutan-2-one
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2,2,3,3-tetrafluoro-N-(4,4,4-trifluorobutan-2-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,2,2-tetrafluoro-6-methyl-5-sulfanylhept-4-en-3-one?
The IUPAC name of (Z)-1,1,2,2-tetrafluoro-6-methyl-5-sulfanylhept-4-en-3-one (CID 5463572) is (Z)-1,1,2,2-tetrafluoro-6-methyl-5-sulfanylhept-4-en-3-one.
What is the SMILES notation for (Z)-1,1,2,2-tetrafluoro-6-methyl-5-sulfanylhept-4-en-3-one?
The canonical SMILES for (Z)-1,1,2,2-tetrafluoro-6-methyl-5-sulfanylhept-4-en-3-one is CC(C)/C(S)=C/C(=O)C(F)(F)C(F)F.
What is the InChIKey of (Z)-1,1,2,2-tetrafluoro-6-methyl-5-sulfanylhept-4-en-3-one?
The InChIKey is UAKRIXYCJORWPW-HYXAFXHYSA-N. The full InChI is InChI=1S/C8H10F4OS/c1-4(2)5(14)3-6(13)8(11,12)7(9)10/h3-4,7,14H,1-2H3/b5-3-.
What are the key properties of (Z)-1,1,2,2-tetrafluoro-6-methyl-5-sulfanylhept-4-en-3-one?
(Z)-1,1,2,2-tetrafluoro-6-methyl-5-sulfanylhept-4-en-3-one has a molecular weight of 230.23 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,2,2-tetrafluoro-6-methyl-5-sulfanylhept-4-en-3-one is sourced from PubChem (CID 5463572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).