(3Z,5E)-1,1,1-trifluoro-2-methyl-5-(1-methylsulfanylethenyl)octa-3,5-diene

C12H17F3S — CID 143069176

IUPAC(3Z,5E)-1,1,1-trifluoro-2-methyl-5-(1-methylsulfanylethenyl)octa-3,5-diene
SMILESC=C(SC)C(/C=C\C(C)C(F)(F)F)=C/CC
InChIInChI=1S/C12H17F3S/c1-5-6-11(10(3)16-4)8-7-9(2)12(13,14)15/h6-9H,3,5H2,1-2,4H3/b8-7-,11-6+
InChIKeyMXMTXZNFDVVPNS-YKFSIMETSA-N
MW250.33 g/mol
LogP4.95
Rot. Bonds5

About (3Z,5E)-1,1,1-trifluoro-2-methyl-5-(1-methylsulfanylethenyl)octa-3,5-diene

(3Z,5E)-1,1,1-trifluoro-2-methyl-5-(1-methylsulfanylethenyl)octa-3,5-diene (PubChem CID 143069176) has the molecular formula C12H17F3S and a molecular weight of 250.33 g/mol. Its IUPAC name is (3Z,5E)-1,1,1-trifluoro-2-methyl-5-(1-methylsulfanylethenyl)octa-3,5-diene.

Molecular Properties

Compound Name(3Z,5E)-1,1,1-trifluoro-2-methyl-5-(1-methylsulfanylethenyl)octa-3,5-diene
PubChem CID143069176
Molecular FormulaC12H17F3S
Molecular Weight250.33 g/mol
Exact Mass250.10
IUPAC Name(3Z,5E)-1,1,1-trifluoro-2-methyl-5-(1-methylsulfanylethenyl)octa-3,5-diene
SMILESC=C(SC)C(/C=C\C(C)C(F)(F)F)=C/CC
InChIInChI=1S/C12H17F3S/c1-5-6-11(10(3)16-4)8-7-9(2)12(13,14)15/h6-9H,3,5H2,1-2,4H3/b8-7-,11-6+
InChIKeyMXMTXZNFDVVPNS-YKFSIMETSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 54.95
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 (3Z,5E)-1,1,1-trifluoro-2-methyl-5-(1-methylsulfanylethenyl)octa-3,5-diene?
The IUPAC name of (3Z,5E)-1,1,1-trifluoro-2-methyl-5-(1-methylsulfanylethenyl)octa-3,5-diene (CID 143069176) is (3Z,5E)-1,1,1-trifluoro-2-methyl-5-(1-methylsulfanylethenyl)octa-3,5-diene.
What is the SMILES notation for (3Z,5E)-1,1,1-trifluoro-2-methyl-5-(1-methylsulfanylethenyl)octa-3,5-diene?
The canonical SMILES for (3Z,5E)-1,1,1-trifluoro-2-methyl-5-(1-methylsulfanylethenyl)octa-3,5-diene is C=C(SC)C(/C=C\C(C)C(F)(F)F)=C/CC.
What is the InChIKey of (3Z,5E)-1,1,1-trifluoro-2-methyl-5-(1-methylsulfanylethenyl)octa-3,5-diene?
The InChIKey is MXMTXZNFDVVPNS-YKFSIMETSA-N. The full InChI is InChI=1S/C12H17F3S/c1-5-6-11(10(3)16-4)8-7-9(2)12(13,14)15/h6-9H,3,5H2,1-2,4H3/b8-7-,11-6+.
What are the key properties of (3Z,5E)-1,1,1-trifluoro-2-methyl-5-(1-methylsulfanylethenyl)octa-3,5-diene?
(3Z,5E)-1,1,1-trifluoro-2-methyl-5-(1-methylsulfanylethenyl)octa-3,5-diene has a molecular weight of 250.33 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-1,1,1-trifluoro-2-methyl-5-(1-methylsulfanylethenyl)octa-3,5-diene is sourced from PubChem (CID 143069176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).