4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine

C26H40N2O2S2 — CID 123611737

IUPAC4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine
SMILESCCCCC(CC)COc1c2cc(N)sc2c(OCC(CC)CCCC)c2cc(N)sc12
InChIInChI=1S/C26H40N2O2S2/c1-5-9-11-17(7-3)15-29-23-19-13-21(27)32-26(19)24(20-14-22(28)31-25(20)23)30-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16,27-28H2,1-4H3
InChIKeyYJVYQYNHXKFRKE-UHFFFAOYSA-N
MW476.75 g/mol
LogP8.47
Rot. Bonds14

About 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine

4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine (PubChem CID 123611737) has the molecular formula C26H40N2O2S2 and a molecular weight of 476.75 g/mol. Its IUPAC name is 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine.

Molecular Properties

Compound Name4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine
PubChem CID123611737
Molecular FormulaC26H40N2O2S2
Molecular Weight476.75 g/mol
Exact Mass476.25
IUPAC Name4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine
SMILESCCCCC(CC)COc1c2cc(N)sc2c(OCC(CC)CCCC)c2cc(N)sc12
InChIInChI=1S/C26H40N2O2S2/c1-5-9-11-17(7-3)15-29-23-19-13-21(27)32-26(19)24(20-14-22(28)31-25(20)23)30-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16,27-28H2,1-4H3
InChIKeyYJVYQYNHXKFRKE-UHFFFAOYSA-N
XLogP8.47
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.75
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 131874739
[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane
CID 58568477
4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
CID 86328373
4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole
CID 132551962
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
[4-(2-ethylhexoxy)-3,5-dimethylphenyl]methanamine
CID 55191930
14,15-bis(2-ethylhexoxy)-4,9-dimethyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
CID 90361979
2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole
CID 140608746
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
6-ethyl-4-(2-ethylhexoxy)thieno[2,3-d]pyrimidin-2-amine
CID 103331283
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine?
The IUPAC name of 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine (CID 123611737) is 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine.
What is the SMILES notation for 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine?
The canonical SMILES for 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine is CCCCC(CC)COc1c2cc(N)sc2c(OCC(CC)CCCC)c2cc(N)sc12.
What is the InChIKey of 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine?
The InChIKey is YJVYQYNHXKFRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2S2/c1-5-9-11-17(7-3)15-29-23-19-13-21(27)32-26(19)24(20-14-22(28)31-25(20)23)30-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16,27-28H2,1-4H3.
What are the key properties of 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine?
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine has a molecular weight of 476.75 g/mol, XLogP of 8.47, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine is sourced from PubChem (CID 123611737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).