4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile

C13H12F3NOS — CID 116627805

IUPAC4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile
SMILESN#CC1(CCSC(F)(F)F)CCOc2ccccc21
InChIInChI=1S/C13H12F3NOS/c14-13(15,16)19-8-6-12(9-17)5-7-18-11-4-2-1-3-10(11)12/h1-4H,5-8H2
InChIKeyWMTHZMROGMJIAS-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.87
Rot. Bonds3

About 4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile

4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile (PubChem CID 116627805) has the molecular formula C13H12F3NOS and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile
PubChem CID116627805
Molecular FormulaC13H12F3NOS
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile
SMILESN#CC1(CCSC(F)(F)F)CCOc2ccccc21
InChIInChI=1S/C13H12F3NOS/c14-13(15,16)19-8-6-12(9-17)5-7-18-11-4-2-1-3-10(11)12/h1-4H,5-8H2
InChIKeyWMTHZMROGMJIAS-UHFFFAOYSA-N
XLogP3.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3,4-dihydro-2H-1-benzopyran-4-carbonitrile
CID 15633311
(2S,3R)-2-phenyl-3-(trifluoromethylsulfanyl)-3,4-dihydro-2H-chromene
CID 176438268
(3R)-3-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile
CID 176438907
4-(2-Tert-butylphenoxy)butyl thiocyanate
CID 2232610
3-(2-Tert-butylphenoxy)propyl thiocyanate
CID 2237970
6-Fluoro-4-(methylsulfanylmethyl)-2,3-dihydrochromene-4-carbonitrile
CID 14339431
6-Fluoro-4-(methylsulfonylmethyl)-2,3-dihydrochromene-4-carbonitrile
CID 14339432
6-Fluoro-3,4-dihydro-2H-1-benzopyran-4-carbonitrile
CID 14339430
4-(4-(Trifluoromethoxy)phenyl)tetrahydro-2H-pyran-4-carbonitrile
CID 20628064
1-[2-(Trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile
CID 53790402
4-(1,3-Dithian-2-ylidene)-6-fluoro-3,4-dihydro-2H-chromene
CID 54484874
(6-Fluoro-4-methylchroman-4-yl)acetonitrile
CID 57809879

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile (CID 116627805) is 4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile is N#CC1(CCSC(F)(F)F)CCOc2ccccc21.
What is the InChIKey of 4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is WMTHZMROGMJIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NOS/c14-13(15,16)19-8-6-12(9-17)5-7-18-11-4-2-1-3-10(11)12/h1-4H,5-8H2.
What are the key properties of 4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile?
4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 287.31 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 116627805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).