(E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene

C12H19F3S — CID 174272912

IUPAC(E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene
SMILESC=CSC(C)(C)C(C/C=C/CC)C(F)(F)F
InChIInChI=1S/C12H19F3S/c1-5-7-8-9-10(12(13,14)15)11(3,4)16-6-2/h6-8,10H,2,5,9H2,1,3-4H3/b8-7+
InChIKeyYEQWFYDREOMPRD-BQYQJAHWSA-N
MW252.34 g/mol
LogP5.18
Rot. Bonds6

About (E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene

(E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene (PubChem CID 174272912) has the molecular formula C12H19F3S and a molecular weight of 252.34 g/mol. Its IUPAC name is (E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene.

Molecular Properties

Compound Name(E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene
PubChem CID174272912
Molecular FormulaC12H19F3S
Molecular Weight252.34 g/mol
Exact Mass252.12
IUPAC Name(E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene
SMILESC=CSC(C)(C)C(C/C=C/CC)C(F)(F)F
InChIInChI=1S/C12H19F3S/c1-5-7-8-9-10(12(13,14)15)11(3,4)16-6-2/h6-8,10H,2,5,9H2,1,3-4H3/b8-7+
InChIKeyYEQWFYDREOMPRD-BQYQJAHWSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.34
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene?
The IUPAC name of (E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene (CID 174272912) is (E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene.
What is the SMILES notation for (E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene?
The canonical SMILES for (E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene is C=CSC(C)(C)C(C/C=C/CC)C(F)(F)F.
What is the InChIKey of (E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene?
The InChIKey is YEQWFYDREOMPRD-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H19F3S/c1-5-7-8-9-10(12(13,14)15)11(3,4)16-6-2/h6-8,10H,2,5,9H2,1,3-4H3/b8-7+.
What are the key properties of (E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene?
(E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene has a molecular weight of 252.34 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene is sourced from PubChem (CID 174272912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).