ethyl 6-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C14H13F3O3S — CID 12018479

IUPACethyl 6-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(SC)ccc2OC1C(F)(F)F
InChIInChI=1S/C14H13F3O3S/c1-3-19-13(18)10-7-8-6-9(21-2)4-5-11(8)20-12(10)14(15,16)17/h4-7,12H,3H2,1-2H3
InChIKeyAZYKAZZXSQGNCE-UHFFFAOYSA-N
MW318.32 g/mol
LogP3.68
Rot. Bonds3

About ethyl 6-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

ethyl 6-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 12018479) has the molecular formula C14H13F3O3S and a molecular weight of 318.32 g/mol. Its IUPAC name is ethyl 6-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID12018479
Molecular FormulaC14H13F3O3S
Molecular Weight318.32 g/mol
Exact Mass318.05
IUPAC Nameethyl 6-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(SC)ccc2OC1C(F)(F)F
InChIInChI=1S/C14H13F3O3S/c1-3-19-13(18)10-7-8-6-9(21-2)4-5-11(8)20-12(10)14(15,16)17/h4-7,12H,3H2,1-2H3
InChIKeyAZYKAZZXSQGNCE-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 6-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 12018479) is ethyl 6-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 6-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 6-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCOC(=O)C1=Cc2cc(SC)ccc2OC1C(F)(F)F.
What is the InChIKey of ethyl 6-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is AZYKAZZXSQGNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O3S/c1-3-19-13(18)10-7-8-6-9(21-2)4-5-11(8)20-12(10)14(15,16)17/h4-7,12H,3H2,1-2H3.
What are the key properties of ethyl 6-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
ethyl 6-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 318.32 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 12018479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).