5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

C13H20O2S — CID 70808035

IUPAC5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCc1sc(C)c2c1OCCO2
InChIInChI=1S/C13H20O2S/c1-3-4-5-6-7-11-13-12(10(2)16-11)14-8-9-15-13/h3-9H2,1-2H3
InChIKeyWCLAYCFCRYXAOI-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.95
Rot. Bonds5

About 5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine

5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 70808035) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID70808035
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCc1sc(C)c2c1OCCO2
InChIInChI=1S/C13H20O2S/c1-3-4-5-6-7-11-13-12(10(2)16-11)14-8-9-15-13/h3-9H2,1-2H3
InChIKeyWCLAYCFCRYXAOI-UHFFFAOYSA-N
XLogP3.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-hexyl-5-methoxy-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 90306600
5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 122223037
3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 54484872
2-nonadecyl-4,5-dihydro-1,3-oxazole
CID 22999535
2-tetradecyl-4,5-dihydro-1,3-oxazole;2-tridecyl-4,5-dihydro-1,3-oxazole
CID 22999547
5-[2,5-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4-hexylthiophen-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 101124360
2-tetradecyl-5,6-dihydro-4H-1,3-oxazine
CID 169221826
2-decyl-5,6-dihydro-4H-1,3-oxazine
CID 169221818
2-docosyl-5,6-dihydro-4H-1,3-oxazine
CID 169221785
5,7-dimethyl-3-tetradecyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 118155018
2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
CID 15832778
2,22-dihexyl-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
CID 15832773

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 70808035) is 5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is CCCCCCc1sc(C)c2c1OCCO2.
What is the InChIKey of 5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is WCLAYCFCRYXAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-3-4-5-6-7-11-13-12(10(2)16-11)14-8-9-15-13/h3-9H2,1-2H3.
What are the key properties of 5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 240.37 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 70808035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).