(3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene

C9H11F3S — CID 142207218

IUPAC(3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)SC
InChIInChI=1S/C9H11F3S/c1-4-8(13-3)6-5-7(2)9(10,11)12/h4-6H,1H2,2-3H3/b7-5+,8-6+
InChIKeyBLUJCAKFMVMUKF-KQQUZDAGSA-N
MW208.25 g/mol
LogP3.93
Rot. Bonds3

About (3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene

(3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene (PubChem CID 142207218) has the molecular formula C9H11F3S and a molecular weight of 208.25 g/mol. Its IUPAC name is (3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene
PubChem CID142207218
Molecular FormulaC9H11F3S
Molecular Weight208.25 g/mol
Exact Mass208.05
IUPAC Name(3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)SC
InChIInChI=1S/C9H11F3S/c1-4-8(13-3)6-5-7(2)9(10,11)12/h4-6H,1H2,2-3H3/b7-5+,8-6+
InChIKeyBLUJCAKFMVMUKF-KQQUZDAGSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4E)-5-fluoro-3-(1-fluoroethenylsulfanyl)-2-methylhexa-2,4-diene
CID 131989191
(4E)-2-methyl-5-(trifluoromethylsulfanyl)hexa-2,4-diene
CID 132053884
(3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene
CID 134448224
(3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene
CID 134569800
(3Z)-2-methyl-5-(trifluoromethylsulfanyl)hexa-1,3,5-triene
CID 141981513
(3E)-3-methyl-4-(trifluoromethylsulfanyl)hexa-1,3,5-triene
CID 142106527
ethene;(2E,4E)-1,1,1-trifluoro-2-methyl-5-methylsulfanylhexa-2,4-diene
CID 142207427
(3E,5Z)-2-fluoro-3-methylsulfanylhepta-1,3,5-triene
CID 143284367
ethane;(3E,5Z)-4-(trifluoromethylsulfanyl)octa-1,3,5,7-tetraene
CID 143581546
(3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene
CID 144530549
(3Z,5Z)-5-methyl-2-(trifluoromethylsulfanyl)hepta-1,3,5-triene
CID 145502677
ethane;(3Z)-2-methyl-5-(trifluoromethylsulfanyl)hexa-1,3,5-triene
CID 145502684

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene?
The IUPAC name of (3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene (CID 142207218) is (3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene is C=C/C(=C\C=C(/C)C(F)(F)F)SC.
What is the InChIKey of (3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene?
The InChIKey is BLUJCAKFMVMUKF-KQQUZDAGSA-N. The full InChI is InChI=1S/C9H11F3S/c1-4-8(13-3)6-5-7(2)9(10,11)12/h4-6H,1H2,2-3H3/b7-5+,8-6+.
What are the key properties of (3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene?
(3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene has a molecular weight of 208.25 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 142207218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).