(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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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).