3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

C25H40O3S2 — CID 54484872

IUPAC3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCCCCCOc1c(C)sc(C)c1C.Cc1sc(C)c2c1OCCO2
InChIInChI=1S/C17H30OS.C8H10O2S/c1-5-6-7-8-9-10-11-12-13-18-17-14(2)15(3)19-16(17)4;1-5-7-8(6(2)11-5)10-4-3-9-7/h5-13H2,1-4H3;3-4H2,1-2H3
InChIKeyXRPHWUGLGPQLRU-UHFFFAOYSA-N
MW452.73 g/mol
LogP8.33
Rot. Bonds10

About 3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 54484872) has the molecular formula C25H40O3S2 and a molecular weight of 452.73 g/mol. Its IUPAC name is 3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID54484872
Molecular FormulaC25H40O3S2
Molecular Weight452.73 g/mol
Exact Mass452.24
IUPAC Name3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCCCCCOc1c(C)sc(C)c1C.Cc1sc(C)c2c1OCCO2
InChIInChI=1S/C17H30OS.C8H10O2S/c1-5-6-7-8-9-10-11-12-13-18-17-14(2)15(3)19-16(17)4;1-5-7-8(6(2)11-5)10-4-3-9-7/h5-13H2,1-4H3;3-4H2,1-2H3
InChIKeyXRPHWUGLGPQLRU-UHFFFAOYSA-N
XLogP8.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.73
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 54484872) is 3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is CCCCCCCCCCOc1c(C)sc(C)c1C.Cc1sc(C)c2c1OCCO2.
What is the InChIKey of 3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is XRPHWUGLGPQLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30OS.C8H10O2S/c1-5-6-7-8-9-10-11-12-13-18-17-14(2)15(3)19-16(17)4;1-5-7-8(6(2)11-5)10-4-3-9-7/h5-13H2,1-4H3;3-4H2,1-2H3.
What are the key properties of 3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 452.73 g/mol, XLogP of 8.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 54484872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).