(3Z,5E)-2,3-dimethyl-6-(trifluoromethylsulfanyl)hepta-1,3,5-triene

C10H13F3S — CID 147896476

IUPAC(3Z,5E)-2,3-dimethyl-6-(trifluoromethylsulfanyl)hepta-1,3,5-triene
SMILESC=C(C)/C(C)=C\C=C(/C)SC(F)(F)F
InChIInChI=1S/C10H13F3S/c1-7(2)8(3)5-6-9(4)14-10(11,12)13/h5-6H,1H2,2-4H3/b8-5-,9-6+
InChIKeyIDJYFDLRNKLMGG-LDFAFZTOSA-N
MW222.27 g/mol
LogP4.67
Rot. Bonds3

About (3Z,5E)-2,3-dimethyl-6-(trifluoromethylsulfanyl)hepta-1,3,5-triene

(3Z,5E)-2,3-dimethyl-6-(trifluoromethylsulfanyl)hepta-1,3,5-triene (PubChem CID 147896476) has the molecular formula C10H13F3S and a molecular weight of 222.27 g/mol. Its IUPAC name is (3Z,5E)-2,3-dimethyl-6-(trifluoromethylsulfanyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-2,3-dimethyl-6-(trifluoromethylsulfanyl)hepta-1,3,5-triene
PubChem CID147896476
Molecular FormulaC10H13F3S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name(3Z,5E)-2,3-dimethyl-6-(trifluoromethylsulfanyl)hepta-1,3,5-triene
SMILESC=C(C)/C(C)=C\C=C(/C)SC(F)(F)F
InChIInChI=1S/C10H13F3S/c1-7(2)8(3)5-6-9(4)14-10(11,12)13/h5-6H,1H2,2-4H3/b8-5-,9-6+
InChIKeyIDJYFDLRNKLMGG-LDFAFZTOSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 54.67
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)-2,3-dimethyl-6-(trifluoromethylsulfanyl)hepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-2,3-dimethyl-6-(trifluoromethylsulfanyl)hepta-1,3,5-triene (CID 147896476) is (3Z,5E)-2,3-dimethyl-6-(trifluoromethylsulfanyl)hepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-2,3-dimethyl-6-(trifluoromethylsulfanyl)hepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-2,3-dimethyl-6-(trifluoromethylsulfanyl)hepta-1,3,5-triene is C=C(C)/C(C)=C\C=C(/C)SC(F)(F)F.
What is the InChIKey of (3Z,5E)-2,3-dimethyl-6-(trifluoromethylsulfanyl)hepta-1,3,5-triene?
The InChIKey is IDJYFDLRNKLMGG-LDFAFZTOSA-N. The full InChI is InChI=1S/C10H13F3S/c1-7(2)8(3)5-6-9(4)14-10(11,12)13/h5-6H,1H2,2-4H3/b8-5-,9-6+.
What are the key properties of (3Z,5E)-2,3-dimethyl-6-(trifluoromethylsulfanyl)hepta-1,3,5-triene?
(3Z,5E)-2,3-dimethyl-6-(trifluoromethylsulfanyl)hepta-1,3,5-triene has a molecular weight of 222.27 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2,3-dimethyl-6-(trifluoromethylsulfanyl)hepta-1,3,5-triene is sourced from PubChem (CID 147896476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).