thiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone

C15H13F3O2S — CID 15530343

IUPACthiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone
SMILESO=C(C1=C(C(F)(F)F)OC2C=CCCC2C1)c1cccs1
InChIInChI=1S/C15H13F3O2S/c16-15(17,18)14-10(13(19)12-6-3-7-21-12)8-9-4-1-2-5-11(9)20-14/h2-3,5-7,9,11H,1,4,8H2
InChIKeyYIBQFDKPQBFIKN-UHFFFAOYSA-N
MW314.33 g/mol
LogP4.50
Rot. Bonds2

About thiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone

thiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone (PubChem CID 15530343) has the molecular formula C15H13F3O2S and a molecular weight of 314.33 g/mol. Its IUPAC name is thiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone.

Molecular Properties

Compound Namethiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone
PubChem CID15530343
Molecular FormulaC15H13F3O2S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Namethiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone
SMILESO=C(C1=C(C(F)(F)F)OC2C=CCCC2C1)c1cccs1
InChIInChI=1S/C15H13F3O2S/c16-15(17,18)14-10(13(19)12-6-3-7-21-12)8-9-4-1-2-5-11(9)20-14/h2-3,5-7,9,11H,1,4,8H2
InChIKeyYIBQFDKPQBFIKN-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone?
The IUPAC name of thiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone (CID 15530343) is thiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone.
What is the SMILES notation for thiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone?
The canonical SMILES for thiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone is O=C(C1=C(C(F)(F)F)OC2C=CCCC2C1)c1cccs1.
What is the InChIKey of thiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone?
The InChIKey is YIBQFDKPQBFIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O2S/c16-15(17,18)14-10(13(19)12-6-3-7-21-12)8-9-4-1-2-5-11(9)20-14/h2-3,5-7,9,11H,1,4,8H2.
What are the key properties of thiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone?
thiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone has a molecular weight of 314.33 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone is sourced from PubChem (CID 15530343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).