2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan

C34H42O2S2 — CID 102135072

IUPAC2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan
SMILESCCCCC(CC)Cc1ccc(-c2c3ccsc3c(-c3ccc(CC(CC)CCCC)o3)c3ccsc23)o1
InChIInChI=1S/C34H42O2S2/c1-5-9-11-23(7-3)21-25-13-15-29(35-25)31-27-17-19-38-34(27)32(28-18-20-37-33(28)31)30-16-14-26(36-30)22-24(8-4)12-10-6-2/h13-20,23-24H,5-12,21-22H2,1-4H3
InChIKeyAUOGEFZFXOZPAA-UHFFFAOYSA-N
MW546.84 g/mol
LogP12.15
Rot. Bonds14

About 2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan

2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan (PubChem CID 102135072) has the molecular formula C34H42O2S2 and a molecular weight of 546.84 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan.

Molecular Properties

Compound Name2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan
PubChem CID102135072
Molecular FormulaC34H42O2S2
Molecular Weight546.84 g/mol
Exact Mass546.26
IUPAC Name2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan
SMILESCCCCC(CC)Cc1ccc(-c2c3ccsc3c(-c3ccc(CC(CC)CCCC)o3)c3ccsc23)o1
InChIInChI=1S/C34H42O2S2/c1-5-9-11-23(7-3)21-25-13-15-29(35-25)31-27-17-19-38-34(27)32(28-18-20-37-33(28)31)30-16-14-26(36-30)22-24(8-4)12-10-6-2/h13-20,23-24H,5-12,21-22H2,1-4H3
InChIKeyAUOGEFZFXOZPAA-UHFFFAOYSA-N
XLogP12.15
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-5-[4-(5-ethylfuran-2-yl)thieno[2,3-f][1]benzothiol-8-yl]furan
CID 102585231
4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 127255921
4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
CID 86328373
4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 146013143
7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 175356385
5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene
CID 122397780
4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 132557809
(Z)-1-[4-[5-(2-ethylhexyl)furan-2-yl]-6-methyl-2-(1-phenylethyl)-6,7-dihydrothieno[2,3-f][1]benzothiol-8-yl]but-1-en-1-ol
CID 159112081
4-[5-(2-hexyldecyl)thiophen-2-yl]-5-[5-(2-methyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole
CID 58098925
8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene
CID 121404448
4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene
CID 58098946
9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene
CID 102110756

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan?
The IUPAC name of 2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan (CID 102135072) is 2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan.
What is the SMILES notation for 2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan?
The canonical SMILES for 2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan is CCCCC(CC)Cc1ccc(-c2c3ccsc3c(-c3ccc(CC(CC)CCCC)o3)c3ccsc23)o1.
What is the InChIKey of 2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan?
The InChIKey is AUOGEFZFXOZPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O2S2/c1-5-9-11-23(7-3)21-25-13-15-29(35-25)31-27-17-19-38-34(27)32(28-18-20-37-33(28)31)30-16-14-26(36-30)22-24(8-4)12-10-6-2/h13-20,23-24H,5-12,21-22H2,1-4H3.
What are the key properties of 2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan?
2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan has a molecular weight of 546.84 g/mol, XLogP of 12.15, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan is sourced from PubChem (CID 102135072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).