(3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene

C8H9F3S — CID 144530549

IUPAC(3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene
SMILESC=C(/C=C\C(=C)C(F)(F)F)SC
InChIInChI=1S/C8H9F3S/c1-6(8(9,10)11)4-5-7(2)12-3/h4-5H,1-2H2,3H3/b5-4-
InChIKeyITPBAVXLGDJKBK-PLNGDYQASA-N
MW194.22 g/mol
LogP3.54
Rot. Bonds3

About (3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene

(3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene (PubChem CID 144530549) has the molecular formula C8H9F3S and a molecular weight of 194.22 g/mol. Its IUPAC name is (3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene
PubChem CID144530549
Molecular FormulaC8H9F3S
Molecular Weight194.22 g/mol
Exact Mass194.04
IUPAC Name(3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene
SMILESC=C(/C=C\C(=C)C(F)(F)F)SC
InChIInChI=1S/C8H9F3S/c1-6(8(9,10)11)4-5-7(2)12-3/h4-5H,1-2H2,3H3/b5-4-
InChIKeyITPBAVXLGDJKBK-PLNGDYQASA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 53.54
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

5-[2-(Trifluoromethylsulfanyl)ethylidene]cyclopenta-1,3-diene
CID 166441103
1-Methylsulfanyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 20080613
2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
(Z)-1-methylsulfanyl-3-(trifluoromethyl)pent-2-ene
CID 87187664
(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-triene-2-thiol
CID 88863446
1,1,1-Trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene
CID 91076316
1-Ethylsulfanyl-3-(trifluoromethyl)pent-2-ene
CID 91233573
1-Methylsulfanyl-3-(trifluoromethyl)pent-2-ene
CID 91461096
7,7-Difluoro-6-methylidene-5-methylsulfanylocta-1,4-diene
CID 123169330
6-(2-Methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
CID 123359278
4-Ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene
CID 123610113
3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran
CID 123796387

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene?
The IUPAC name of (3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene (CID 144530549) is (3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene.
What is the SMILES notation for (3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene?
The canonical SMILES for (3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene is C=C(/C=C\C(=C)C(F)(F)F)SC.
What is the InChIKey of (3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene?
The InChIKey is ITPBAVXLGDJKBK-PLNGDYQASA-N. The full InChI is InChI=1S/C8H9F3S/c1-6(8(9,10)11)4-5-7(2)12-3/h4-5H,1-2H2,3H3/b5-4-.
What are the key properties of (3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene?
(3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene has a molecular weight of 194.22 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-methylsulfanyl-5-(trifluoromethyl)hexa-1,3,5-triene is sourced from PubChem (CID 144530549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).