(1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene

C15H15F3S — CID 154712602

IUPAC(1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene
SMILESCC(C)(C)/C=C1\SC(C(F)(F)F)=Cc2ccccc21
InChIInChI=1S/C15H15F3S/c1-14(2,3)9-12-11-7-5-4-6-10(11)8-13(19-12)15(16,17)18/h4-9H,1-3H3/b12-9-
InChIKeyIJSBKUULQAETOM-XFXZXTDPSA-N
MW284.35 g/mol
LogP5.72
Rot. Bonds

About (1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene

(1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene (PubChem CID 154712602) has the molecular formula C15H15F3S and a molecular weight of 284.35 g/mol. Its IUPAC name is (1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene.

Molecular Properties

Compound Name(1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene
PubChem CID154712602
Molecular FormulaC15H15F3S
Molecular Weight284.35 g/mol
Exact Mass284.08
IUPAC Name(1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene
SMILESCC(C)(C)/C=C1\SC(C(F)(F)F)=Cc2ccccc21
InChIInChI=1S/C15H15F3S/c1-14(2,3)9-12-11-7-5-4-6-10(11)8-13(19-12)15(16,17)18/h4-9H,1-3H3/b12-9-
InChIKeyIJSBKUULQAETOM-XFXZXTDPSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.35
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene?
The IUPAC name of (1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene (CID 154712602) is (1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene.
What is the SMILES notation for (1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene?
The canonical SMILES for (1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene is CC(C)(C)/C=C1\SC(C(F)(F)F)=Cc2ccccc21.
What is the InChIKey of (1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene?
The InChIKey is IJSBKUULQAETOM-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H15F3S/c1-14(2,3)9-12-11-7-5-4-6-10(11)8-13(19-12)15(16,17)18/h4-9H,1-3H3/b12-9-.
What are the key properties of (1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene?
(1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene has a molecular weight of 284.35 g/mol, XLogP of 5.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene is sourced from PubChem (CID 154712602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).