6-decylthieno[3,4-b][1,4]benzodioxine

C20H26O2S — CID 132936936

IUPAC6-decylthieno[3,4-b][1,4]benzodioxine
SMILESCCCCCCCCCCc1ccc2c(c1)Oc1cscc1O2
InChIInChI=1S/C20H26O2S/c1-2-3-4-5-6-7-8-9-10-16-11-12-17-18(13-16)22-20-15-23-14-19(20)21-17/h11-15H,2-10H2,1H3
InChIKeyXBOTZSHIJSEJKQ-UHFFFAOYSA-N
MW330.49 g/mol
LogP7.33
Rot. Bonds9

About 6-decylthieno[3,4-b][1,4]benzodioxine

6-decylthieno[3,4-b][1,4]benzodioxine (PubChem CID 132936936) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is 6-decylthieno[3,4-b][1,4]benzodioxine.

Molecular Properties

Compound Name6-decylthieno[3,4-b][1,4]benzodioxine
PubChem CID132936936
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name6-decylthieno[3,4-b][1,4]benzodioxine
SMILESCCCCCCCCCCc1ccc2c(c1)Oc1cscc1O2
InChIInChI=1S/C20H26O2S/c1-2-3-4-5-6-7-8-9-10-16-11-12-17-18(13-16)22-20-15-23-14-19(20)21-17/h11-15H,2-10H2,1H3
InChIKeyXBOTZSHIJSEJKQ-UHFFFAOYSA-N
XLogP7.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 57.33
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

5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide
CID 140897963
17-hexyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 12543485
14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 102066946
2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene
CID 157482331
2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene
CID 86046550
1-butyl-4-nonylbenzene
CID 59545302
6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine
CID 59545571
5-hexyl-1,3-benzoxazole
CID 90964458
1,3-di(tetradecyl)benzene
CID 91053224
5-dodecyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 140841633
3-heptylthiophene;3-hexylthiophene
CID 159152668
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810

Frequently Asked Questions

What is the IUPAC name of 6-decylthieno[3,4-b][1,4]benzodioxine?
The IUPAC name of 6-decylthieno[3,4-b][1,4]benzodioxine (CID 132936936) is 6-decylthieno[3,4-b][1,4]benzodioxine.
What is the SMILES notation for 6-decylthieno[3,4-b][1,4]benzodioxine?
The canonical SMILES for 6-decylthieno[3,4-b][1,4]benzodioxine is CCCCCCCCCCc1ccc2c(c1)Oc1cscc1O2.
What is the InChIKey of 6-decylthieno[3,4-b][1,4]benzodioxine?
The InChIKey is XBOTZSHIJSEJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S/c1-2-3-4-5-6-7-8-9-10-16-11-12-17-18(13-16)22-20-15-23-14-19(20)21-17/h11-15H,2-10H2,1H3.
What are the key properties of 6-decylthieno[3,4-b][1,4]benzodioxine?
6-decylthieno[3,4-b][1,4]benzodioxine has a molecular weight of 330.49 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decylthieno[3,4-b][1,4]benzodioxine is sourced from PubChem (CID 132936936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).