3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C11H16O2S — CID 68974053

IUPAC3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCC1(C)COc2cscc2OC1
InChIInChI=1S/C11H16O2S/c1-3-4-11(2)7-12-9-5-14-6-10(9)13-8-11/h5-6H,3-4,7-8H2,1-2H3
InChIKeyWXZLBVPOHSKEMD-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.33
Rot. Bonds2

About 3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 68974053) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID68974053
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCC1(C)COc2cscc2OC1
InChIInChI=1S/C11H16O2S/c1-3-4-11(2)7-12-9-5-14-6-10(9)13-8-11/h5-6H,3-4,7-8H2,1-2H3
InChIKeyWXZLBVPOHSKEMD-UHFFFAOYSA-N
XLogP3.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-(2,2-Dimethylpropylenedioxy)thiophene
CID 9834140
3-(bromomethyl)-3-methyl-2H,3H,4H-thieno[3,4-b][1,4]dioxepine
CID 137951890
3,4-Propylenedioxythiophene
CID 10558853
3,4-Dihexoxythiophene
CID 10731808
3,4-Dibutoxythiophene
CID 10944218
3,4-Di-n-propoxythiophene
CID 11401397
3,4-Bis(pentyloxy)thiophene
CID 23049601
3,4-Dihydro-3-methyl-2H-thieno[3,4-b][1,4]dioxepin-3-methanol
CID 24766154
3,4-Bis(2-ethylhexyloxy)thiophene
CID 66900089
3,3-Dioctyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
CID 69216928
3,3-Bis(((2-ethylhexyl)oxy)methyl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
CID 86007176
3,3-Diheptyl-3,4-dihydro-2h-thieno[3,4-b]-[1,4]dioxepine
CID 102080062

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 68974053) is 3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCCC1(C)COc2cscc2OC1.
What is the InChIKey of 3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is WXZLBVPOHSKEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-3-4-11(2)7-12-9-5-14-6-10(9)13-8-11/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 212.31 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 68974053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).