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

C13H20O3S — CID 90306600

IUPAC7-hexyl-5-methoxy-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCc1sc(OC)c2c1OCCO2
InChIInChI=1S/C13H20O3S/c1-3-4-5-6-7-10-11-12(13(14-2)17-10)16-9-8-15-11/h3-9H2,1-2H3
InChIKeySCMZRDKXHXSVAS-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.65
Rot. Bonds6

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

7-hexyl-5-methoxy-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 90306600) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 7-hexyl-5-methoxy-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name7-hexyl-5-methoxy-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID90306600
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name7-hexyl-5-methoxy-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCc1sc(OC)c2c1OCCO2
InChIInChI=1S/C13H20O3S/c1-3-4-5-6-7-10-11-12(13(14-2)17-10)16-9-8-15-11/h3-9H2,1-2H3
InChIKeySCMZRDKXHXSVAS-UHFFFAOYSA-N
XLogP3.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hexyl-7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 70808035
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
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
4-[4-hexyl-5-[5-[3-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 132518710
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
3-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-dimethylpropan-1-amine
CID 170867134
2-decyl-5,6-dihydro-4H-1,3-oxazine
CID 169221818
2-tetradecyl-5,6-dihydro-4H-1,3-oxazine
CID 169221826
2-docosyl-5,6-dihydro-4H-1,3-oxazine
CID 169221785
3-[5-[5-[7-[3-[dimethyl(trimethylsilyloxy)silyl]propyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]propyl-dimethyl-trimethylsilyloxysilane
CID 102527944
5-[5-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pentyl-triethoxysilane
CID 102520742

Frequently Asked Questions

What is the IUPAC name of 7-hexyl-5-methoxy-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 7-hexyl-5-methoxy-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 90306600) is 7-hexyl-5-methoxy-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 7-hexyl-5-methoxy-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 7-hexyl-5-methoxy-2,3-dihydrothieno[3,4-b][1,4]dioxine is CCCCCCc1sc(OC)c2c1OCCO2.
What is the InChIKey of 7-hexyl-5-methoxy-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is SCMZRDKXHXSVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-3-4-5-6-7-10-11-12(13(14-2)17-10)16-9-8-15-11/h3-9H2,1-2H3.
What are the key properties of 7-hexyl-5-methoxy-2,3-dihydrothieno[3,4-b][1,4]dioxine?
7-hexyl-5-methoxy-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 256.37 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-5-methoxy-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 90306600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).