4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole

C24H34O2S2 — CID 176856993

IUPAC4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole
SMILESCCCCOc1c2cc(C(C)C)sc2c(OCCCC)c2cc(C(C)C)sc12
InChIInChI=1S/C24H34O2S2/c1-7-9-11-25-21-17-13-19(15(3)4)28-24(17)22(26-12-10-8-2)18-14-20(16(5)6)27-23(18)21/h13-16H,7-12H2,1-6H3
InChIKeyIEWHLXDPUXMFRV-UHFFFAOYSA-N
MW418.67 g/mol
LogP8.72
Rot. Bonds10

About 4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole

4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole (PubChem CID 176856993) has the molecular formula C24H34O2S2 and a molecular weight of 418.67 g/mol. Its IUPAC name is 4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole
PubChem CID176856993
Molecular FormulaC24H34O2S2
Molecular Weight418.67 g/mol
Exact Mass418.20
IUPAC Name4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole
SMILESCCCCOc1c2cc(C(C)C)sc2c(OCCCC)c2cc(C(C)C)sc12
InChIInChI=1S/C24H34O2S2/c1-7-9-11-25-21-17-13-19(15(3)4)28-24(17)22(26-12-10-8-2)18-14-20(16(5)6)27-23(18)21/h13-16H,7-12H2,1-6H3
InChIKeyIEWHLXDPUXMFRV-UHFFFAOYSA-N
XLogP8.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 58.72
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

3-(butoxymethyl)-2,5-di(propan-2-yl)thiophene
CID 163535841
4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 122234142
1,2,3-tributoxy-5-butylbenzene
CID 91807962
3-butoxy-1,2,4,5-tetrafluorobenzene
CID 22416140
1-(4-butoxy-3,5-dimethylphenyl)propan-2-amine
CID 54930520
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine
CID 123611737
1,3-dibutyl-5-propan-2-ylbenzene
CID 19812391
1,3,5-tributoxybenzene
CID 15933337
4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene
CID 167163906
2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol
CID 88539081
CID 140668957
CID 140668957
(3,5-dibromo-4-butoxyphenyl)methanol
CID 107738793

Frequently Asked Questions

What is the IUPAC name of 4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole?
The IUPAC name of 4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole (CID 176856993) is 4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole is CCCCOc1c2cc(C(C)C)sc2c(OCCCC)c2cc(C(C)C)sc12.
What is the InChIKey of 4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole?
The InChIKey is IEWHLXDPUXMFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2S2/c1-7-9-11-25-21-17-13-19(15(3)4)28-24(17)22(26-12-10-8-2)18-14-20(16(5)6)27-23(18)21/h13-16H,7-12H2,1-6H3.
What are the key properties of 4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole?
4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole has a molecular weight of 418.67 g/mol, XLogP of 8.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 176856993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).