(2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene

C9H13F3OS — CID 167040300

IUPAC(2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene
SMILESC/C=C(C)\C(=C/C)S(=O)CC(F)(F)F
InChIInChI=1S/C9H13F3OS/c1-4-7(3)8(5-2)14(13)6-9(10,11)12/h4-5H,6H2,1-3H3/b7-4-,8-5+
InChIKeyAXJHNXIQNNTIIY-DKBJKEKUSA-N
MW226.26 g/mol
LogP3.17
Rot. Bonds3

About (2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene

(2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene (PubChem CID 167040300) has the molecular formula C9H13F3OS and a molecular weight of 226.26 g/mol. Its IUPAC name is (2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene.

Molecular Properties

Compound Name(2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene
PubChem CID167040300
Molecular FormulaC9H13F3OS
Molecular Weight226.26 g/mol
Exact Mass226.06
IUPAC Name(2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene
SMILESC/C=C(C)\C(=C/C)S(=O)CC(F)(F)F
InChIInChI=1S/C9H13F3OS/c1-4-7(3)8(5-2)14(13)6-9(10,11)12/h4-5H,6H2,1-3H3/b7-4-,8-5+
InChIKeyAXJHNXIQNNTIIY-DKBJKEKUSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene?
The IUPAC name of (2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene (CID 167040300) is (2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene.
What is the SMILES notation for (2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene?
The canonical SMILES for (2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene is C/C=C(C)\C(=C/C)S(=O)CC(F)(F)F.
What is the InChIKey of (2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene?
The InChIKey is AXJHNXIQNNTIIY-DKBJKEKUSA-N. The full InChI is InChI=1S/C9H13F3OS/c1-4-7(3)8(5-2)14(13)6-9(10,11)12/h4-5H,6H2,1-3H3/b7-4-,8-5+.
What are the key properties of (2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene?
(2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene has a molecular weight of 226.26 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-methyl-4-(2,2,2-trifluoroethylsulfinyl)hexa-2,4-diene is sourced from PubChem (CID 167040300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).