5-[4-butyl-5-methyl-3-(trifluoromethyl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

C17H19F3O2S2 — CID 144854770

IUPAC5-[4-butyl-5-methyl-3-(trifluoromethyl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCc1c(C)sc(-c2sc(C)c3c2OCCO3)c1C(F)(F)F
InChIInChI=1S/C17H19F3O2S2/c1-4-5-6-11-9(2)23-15(12(11)17(18,19)20)16-14-13(10(3)24-16)21-7-8-22-14/h4-8H2,1-3H3
InChIKeyKJOZWWJBFYNKSY-UHFFFAOYSA-N
MW376.47 g/mol
LogP6.23
Rot. Bonds4

About 5-[4-butyl-5-methyl-3-(trifluoromethyl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

5-[4-butyl-5-methyl-3-(trifluoromethyl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 144854770) has the molecular formula C17H19F3O2S2 and a molecular weight of 376.47 g/mol. Its IUPAC name is 5-[4-butyl-5-methyl-3-(trifluoromethyl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-[4-butyl-5-methyl-3-(trifluoromethyl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID144854770
Molecular FormulaC17H19F3O2S2
Molecular Weight376.47 g/mol
Exact Mass376.08
IUPAC Name5-[4-butyl-5-methyl-3-(trifluoromethyl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCc1c(C)sc(-c2sc(C)c3c2OCCO3)c1C(F)(F)F
InChIInChI=1S/C17H19F3O2S2/c1-4-5-6-11-9(2)23-15(12(11)17(18,19)20)16-14-13(10(3)24-16)21-7-8-22-14/h4-8H2,1-3H3
InChIKeyKJOZWWJBFYNKSY-UHFFFAOYSA-N
XLogP6.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-butyl-5-methyl-3-(trifluoromethyl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-[4-butyl-5-methyl-3-(trifluoromethyl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 144854770) is 5-[4-butyl-5-methyl-3-(trifluoromethyl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-[4-butyl-5-methyl-3-(trifluoromethyl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-[4-butyl-5-methyl-3-(trifluoromethyl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is CCCCc1c(C)sc(-c2sc(C)c3c2OCCO3)c1C(F)(F)F.
What is the InChIKey of 5-[4-butyl-5-methyl-3-(trifluoromethyl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is KJOZWWJBFYNKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O2S2/c1-4-5-6-11-9(2)23-15(12(11)17(18,19)20)16-14-13(10(3)24-16)21-7-8-22-14/h4-8H2,1-3H3.
What are the key properties of 5-[4-butyl-5-methyl-3-(trifluoromethyl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-[4-butyl-5-methyl-3-(trifluoromethyl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 376.47 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-butyl-5-methyl-3-(trifluoromethyl)thiophen-2-yl]-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 144854770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).