4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole

C34H40F2S6 — CID 146013143

IUPAC4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole
SMILESCCCCC(CC)CSc1sc(-c2c3ccsc3c(-c3cc(F)c(SCC(CC)CCCC)s3)c3ccsc23)cc1F
InChIInChI=1S/C34H40F2S6/c1-5-9-11-21(7-3)19-39-33-25(35)17-27(41-33)29-23-13-15-38-32(23)30(24-14-16-37-31(24)29)28-18-26(36)34(42-28)40-20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3
InChIKeyYWDLQNULVDNQJV-UHFFFAOYSA-N
MW679.09 g/mol
LogP14.47
Rot. Bonds16

About 4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole

4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole (PubChem CID 146013143) has the molecular formula C34H40F2S6 and a molecular weight of 679.09 g/mol. Its IUPAC name is 4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole
PubChem CID146013143
Molecular FormulaC34H40F2S6
Molecular Weight679.09 g/mol
Exact Mass678.14
IUPAC Name4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole
SMILESCCCCC(CC)CSc1sc(-c2c3ccsc3c(-c3cc(F)c(SCC(CC)CCCC)s3)c3ccsc23)cc1F
InChIInChI=1S/C34H40F2S6/c1-5-9-11-21(7-3)19-39-33-25(35)17-27(41-33)29-23-13-15-38-32(23)30(24-14-16-37-31(24)29)28-18-26(36)34(42-28)40-20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3
InChIKeyYWDLQNULVDNQJV-UHFFFAOYSA-N
XLogP14.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.09
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole with MolForge

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Related Compounds

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CID 127255921
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2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan
CID 102135072
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4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole
CID 132551962
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CID 58098925
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CID 121404448
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CID 102110756
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
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Frequently Asked Questions

What is the IUPAC name of 4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole?
The IUPAC name of 4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole (CID 146013143) is 4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole is CCCCC(CC)CSc1sc(-c2c3ccsc3c(-c3cc(F)c(SCC(CC)CCCC)s3)c3ccsc23)cc1F.
What is the InChIKey of 4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole?
The InChIKey is YWDLQNULVDNQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2S6/c1-5-9-11-21(7-3)19-39-33-25(35)17-27(41-33)29-23-13-15-38-32(23)30(24-14-16-37-31(24)29)28-18-26(36)34(42-28)40-20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3.
What are the key properties of 4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole?
4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole has a molecular weight of 679.09 g/mol, XLogP of 14.47, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis[5-(2-ethylhexylsulfanyl)-4-fluorothiophen-2-yl]thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 146013143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).