4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole

C36H48S4 — CID 166497999

IUPAC4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole
SMILESCCCCC(CC)Cc1ccc(C2c3cc(C)sc3C(c3ccc(CC(CC)CCCC)s3)c3cc(C)sc32)s1
InChIInChI=1S/C36H48S4/c1-7-11-13-25(9-3)21-27-15-17-31(39-27)33-29-19-23(5)38-36(29)34(30-20-24(6)37-35(30)33)32-18-16-28(40-32)22-26(10-4)14-12-8-2/h15-20,25-26,33-34H,7-14,21-22H2,1-6H3
InChIKeyFSRPKBHKGLSNNS-UHFFFAOYSA-N
MW609.05 g/mol
LogP12.74
Rot. Bonds14

About 4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole

4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole (PubChem CID 166497999) has the molecular formula C36H48S4 and a molecular weight of 609.05 g/mol. Its IUPAC name is 4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole
PubChem CID166497999
Molecular FormulaC36H48S4
Molecular Weight609.05 g/mol
Exact Mass608.26
IUPAC Name4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole
SMILESCCCCC(CC)Cc1ccc(C2c3cc(C)sc3C(c3ccc(CC(CC)CCCC)s3)c3cc(C)sc32)s1
InChIInChI=1S/C36H48S4/c1-7-11-13-25(9-3)21-27-15-17-31(39-27)33-29-19-23(5)38-36(29)34(30-20-24(6)37-35(30)33)32-18-16-28(40-32)22-26(10-4)14-12-8-2/h15-20,25-26,33-34H,7-14,21-22H2,1-6H3
InChIKeyFSRPKBHKGLSNNS-UHFFFAOYSA-N
XLogP12.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.05
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole with MolForge

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Related Compounds

3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol
CID 147295645
5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde
CID 122510135
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
2-(2-ethylhexyl)benzene-1,4-diamine
CID 151075320
2-[2-(2-ethylhexyl)phenyl]oxirane
CID 174317982
1-cyclohexyl-2-(2-ethylhexyl)benzene
CID 154130996
2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 155668259
azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione
CID 164608287
6-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzothiadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzothiadiazole
CID 163678515
6-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazole
CID 163726488
ethane;4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-2-trimethylstannyl-1-benzothiophene-5-thiol
CID 144587984

Frequently Asked Questions

What is the IUPAC name of 4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole?
The IUPAC name of 4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole (CID 166497999) is 4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole is CCCCC(CC)Cc1ccc(C2c3cc(C)sc3C(c3ccc(CC(CC)CCCC)s3)c3cc(C)sc32)s1.
What is the InChIKey of 4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole?
The InChIKey is FSRPKBHKGLSNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48S4/c1-7-11-13-25(9-3)21-27-15-17-31(39-27)33-29-19-23(5)38-36(29)34(30-20-24(6)37-35(30)33)32-18-16-28(40-32)22-26(10-4)14-12-8-2/h15-20,25-26,33-34H,7-14,21-22H2,1-6H3.
What are the key properties of 4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole?
4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole has a molecular weight of 609.05 g/mol, XLogP of 12.74, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2,6-dimethyl-4,8-dihydrothieno[2,3-f][1]benzothiole is sourced from PubChem (CID 166497999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).