3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran

C14H15F3S — CID 123796387

IUPAC3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran
SMILESC=CC(=CC(=C)C1=C(C)CC(C)=CS1)C(F)(F)F
InChIInChI=1S/C14H15F3S/c1-5-12(14(15,16)17)7-11(4)13-10(3)6-9(2)8-18-13/h5,7-8H,1,4,6H2,2-3H3
InChIKeyKRSGERSWXWAQNL-UHFFFAOYSA-N
MW272.34 g/mol
LogP5.53
Rot. Bonds3

About 3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran

3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran (PubChem CID 123796387) has the molecular formula C14H15F3S and a molecular weight of 272.34 g/mol. Its IUPAC name is 3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran.

Molecular Properties

Compound Name3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran
PubChem CID123796387
Molecular FormulaC14H15F3S
Molecular Weight272.34 g/mol
Exact Mass272.08
IUPAC Name3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran
SMILESC=CC(=CC(=C)C1=C(C)CC(C)=CS1)C(F)(F)F
InChIInChI=1S/C14H15F3S/c1-5-12(14(15,16)17)7-11(4)13-10(3)6-9(2)8-18-13/h5,7-8H,1,4,6H2,2-3H3
InChIKeyKRSGERSWXWAQNL-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.34
LogP ≤ 55.53
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

(2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene
CID 125476027
1-Methylsulfanyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 20080613
6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
4-Butyl-1-(trifluoromethyl)thiopyran
CID 57052384
(3Z)-3-ethylidene-4,4-difluorothiane
CID 68033467
2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
(E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-methylsulfanylhex-2-ene
CID 87187712
6-fluoro-3-methyl-5-methylidene-6H-1-benzothiophene
CID 89233565
2-Ethyl-3-methyl-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 89749970
4,4,5,5,6,6,6-Heptafluoro-3-methyl-1-methylsulfanylhex-2-ene
CID 91261636
4,4,5,5,6,6,6-Heptafluoro-3-methyl-1-propylsulfanylhex-2-ene
CID 91575657
7,7-Difluoro-6-methylidene-5-methylsulfanylocta-1,4-diene
CID 123169330

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran?
The IUPAC name of 3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran (CID 123796387) is 3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran.
What is the SMILES notation for 3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran?
The canonical SMILES for 3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran is C=CC(=CC(=C)C1=C(C)CC(C)=CS1)C(F)(F)F.
What is the InChIKey of 3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran?
The InChIKey is KRSGERSWXWAQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3S/c1-5-12(14(15,16)17)7-11(4)13-10(3)6-9(2)8-18-13/h5,7-8H,1,4,6H2,2-3H3.
What are the key properties of 3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran?
3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran has a molecular weight of 272.34 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran is sourced from PubChem (CID 123796387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).