(3E)-6,6-bis(ethylsulfanyl)-3-methyl-5-(trifluoromethyl)hexa-3,5-dienoic acid

C12H17F3O2S2 — CID 102573472

IUPAC(3E)-6,6-bis(ethylsulfanyl)-3-methyl-5-(trifluoromethyl)hexa-3,5-dienoic acid
SMILESCCSC(SCC)=C(/C=C(\C)CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H17F3O2S2/c1-4-18-11(19-5-2)9(12(13,14)15)6-8(3)7-10(16)17/h6H,4-5,7H2,1-3H3,(H,16,17)/b8-6+
InChIKeyZIPNFUXOVJNRCJ-SOFGYWHQSA-N
MW314.39 g/mol
LogP4.69
Rot. Bonds7

About (3E)-6,6-bis(ethylsulfanyl)-3-methyl-5-(trifluoromethyl)hexa-3,5-dienoic acid

(3E)-6,6-bis(ethylsulfanyl)-3-methyl-5-(trifluoromethyl)hexa-3,5-dienoic acid (PubChem CID 102573472) has the molecular formula C12H17F3O2S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (3E)-6,6-bis(ethylsulfanyl)-3-methyl-5-(trifluoromethyl)hexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3E)-6,6-bis(ethylsulfanyl)-3-methyl-5-(trifluoromethyl)hexa-3,5-dienoic acid
PubChem CID102573472
Molecular FormulaC12H17F3O2S2
Molecular Weight314.39 g/mol
Exact Mass314.06
IUPAC Name(3E)-6,6-bis(ethylsulfanyl)-3-methyl-5-(trifluoromethyl)hexa-3,5-dienoic acid
SMILESCCSC(SCC)=C(/C=C(\C)CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H17F3O2S2/c1-4-18-11(19-5-2)9(12(13,14)15)6-8(3)7-10(16)17/h6H,4-5,7H2,1-3H3,(H,16,17)/b8-6+
InChIKeyZIPNFUXOVJNRCJ-SOFGYWHQSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-ethylsulfanyl-1,1,1-trifluorobut-2-ene
CID 145166543
methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate
CID 90771749
pentane-2,4-dione;2,2,2-trifluoroacetic acid
CID 161201748
S-ethyl 3,3,3-trifluoropropanethioate
CID 19101953
(3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene
CID 142053852
(E)-3-ethylsulfanylhex-3-ene-2,5-dione
CID 88848956
1,1-bis(ethylsulfanyl)-2,3,3,4,4,4-hexafluorobut-1-ene
CID 10379130
ethyl (2Z,4E)-2-formamido-5-methoxy-3-(trifluoromethyl)hexa-2,4-dienoate
CID 71501565
5-methyl-3-oxohex-4-enoic acid
CID 55300191
S-ethyl 3-oxobutanethioate
CID 538325
2-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]-5-methylfuran-3-carboxylic acid
CID 102573471
3-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
CID 103261634

Frequently Asked Questions

What is the IUPAC name of (3E)-6,6-bis(ethylsulfanyl)-3-methyl-5-(trifluoromethyl)hexa-3,5-dienoic acid?
The IUPAC name of (3E)-6,6-bis(ethylsulfanyl)-3-methyl-5-(trifluoromethyl)hexa-3,5-dienoic acid (CID 102573472) is (3E)-6,6-bis(ethylsulfanyl)-3-methyl-5-(trifluoromethyl)hexa-3,5-dienoic acid.
What is the SMILES notation for (3E)-6,6-bis(ethylsulfanyl)-3-methyl-5-(trifluoromethyl)hexa-3,5-dienoic acid?
The canonical SMILES for (3E)-6,6-bis(ethylsulfanyl)-3-methyl-5-(trifluoromethyl)hexa-3,5-dienoic acid is CCSC(SCC)=C(/C=C(\C)CC(=O)O)C(F)(F)F.
What is the InChIKey of (3E)-6,6-bis(ethylsulfanyl)-3-methyl-5-(trifluoromethyl)hexa-3,5-dienoic acid?
The InChIKey is ZIPNFUXOVJNRCJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H17F3O2S2/c1-4-18-11(19-5-2)9(12(13,14)15)6-8(3)7-10(16)17/h6H,4-5,7H2,1-3H3,(H,16,17)/b8-6+.
What are the key properties of (3E)-6,6-bis(ethylsulfanyl)-3-methyl-5-(trifluoromethyl)hexa-3,5-dienoic acid?
(3E)-6,6-bis(ethylsulfanyl)-3-methyl-5-(trifluoromethyl)hexa-3,5-dienoic acid has a molecular weight of 314.39 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6,6-bis(ethylsulfanyl)-3-methyl-5-(trifluoromethyl)hexa-3,5-dienoic acid is sourced from PubChem (CID 102573472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).