(3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene

C10H13F3S — CID 163393555

IUPAC(3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene
SMILESC=C/C(=C\C(=C)C(C)C)SC(F)(F)F
InChIInChI=1S/C10H13F3S/c1-5-9(14-10(11,12)13)6-8(4)7(2)3/h5-7H,1,4H2,2-3H3/b9-6+
InChIKeyLALORHLSXOGXPO-RMKNXTFCSA-N
MW222.27 g/mol
LogP4.52
Rot. Bonds4

About (3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene

(3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene (PubChem CID 163393555) has the molecular formula C10H13F3S and a molecular weight of 222.27 g/mol. Its IUPAC name is (3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene.

Molecular Properties

Compound Name(3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene
PubChem CID163393555
Molecular FormulaC10H13F3S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name(3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene
SMILESC=C/C(=C\C(=C)C(C)C)SC(F)(F)F
InChIInChI=1S/C10H13F3S/c1-5-9(14-10(11,12)13)6-8(4)7(2)3/h5-7H,1,4H2,2-3H3/b9-6+
InChIKeyLALORHLSXOGXPO-RMKNXTFCSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 54.52
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 (3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene?
The IUPAC name of (3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene (CID 163393555) is (3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene.
What is the SMILES notation for (3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene?
The canonical SMILES for (3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene is C=C/C(=C\C(=C)C(C)C)SC(F)(F)F.
What is the InChIKey of (3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene?
The InChIKey is LALORHLSXOGXPO-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H13F3S/c1-5-9(14-10(11,12)13)6-8(4)7(2)3/h5-7H,1,4H2,2-3H3/b9-6+.
What are the key properties of (3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene?
(3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene has a molecular weight of 222.27 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene is sourced from PubChem (CID 163393555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).