2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole

C17H28O2S — CID 152521772

IUPAC2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole
SMILESCCCCCCC(CCCC)CC1Oc2ccsc2O1
InChIInChI=1S/C17H28O2S/c1-3-5-7-8-10-14(9-6-4-2)13-16-18-15-11-12-20-17(15)19-16/h11-12,14,16H,3-10,13H2,1-2H3
InChIKeyYHRFJWWUZYKRRV-UHFFFAOYSA-N
MW296.48 g/mol
LogP6.01
Rot. Bonds10

About 2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole

2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole (PubChem CID 152521772) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is 2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole
PubChem CID152521772
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole
SMILESCCCCCCC(CCCC)CC1Oc2ccsc2O1
InChIInChI=1S/C17H28O2S/c1-3-5-7-8-10-14(9-6-4-2)13-16-18-15-11-12-20-17(15)19-16/h11-12,14,16H,3-10,13H2,1-2H3
InChIKeyYHRFJWWUZYKRRV-UHFFFAOYSA-N
XLogP6.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.48
LogP ≤ 56.01
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

8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
CID 118564047
2-(2-butyloctyl)thiophene
CID 66609412
2-(2-octyldecyl)-1,3-dioxolane
CID 68995066
2-bromo-3-(2-octyldodecyl)thiophene
CID 67031724
2-bromo-3-(2-hexyldecyl)thiophene
CID 67453822
3-(2-butyloctoxy)thiophene-2-carbaldehyde
CID 86706806
1-(3-ethylthiophen-2-yl)hexan-1-amine
CID 115837119
13-butyldotriacontane
CID 91613083
14-butylheptatriacontane
CID 91361474
16-butylhentriacontane
CID 91509035
6-butylhenicosane
CID 91802566
7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102167313

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole?
The IUPAC name of 2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole (CID 152521772) is 2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole.
What is the SMILES notation for 2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole?
The canonical SMILES for 2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole is CCCCCCC(CCCC)CC1Oc2ccsc2O1.
What is the InChIKey of 2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole?
The InChIKey is YHRFJWWUZYKRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-3-5-7-8-10-14(9-6-4-2)13-16-18-15-11-12-20-17(15)19-16/h11-12,14,16H,3-10,13H2,1-2H3.
What are the key properties of 2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole?
2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole has a molecular weight of 296.48 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyloctyl)thieno[2,3-d][1,3]dioxole is sourced from PubChem (CID 152521772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).