4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one

C33H42OS5 — CID 44557184

IUPAC4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
SMILESCCCCc1csc(/C=C/c2sc(/C=C/c3scc(CCCC)c3CCCC)c3sc(=O)sc23)c1CCCC
InChIInChI=1S/C33H42OS5/c1-5-9-13-23-21-35-27(25(23)15-11-7-3)17-19-29-31-32(39-33(34)38-31)30(37-29)20-18-28-26(16-12-8-4)24(22-36-28)14-10-6-2/h17-22H,5-16H2,1-4H3/b19-17+,20-18+
InChIKeySJADTHAQGZUUQS-XPWSMXQVSA-N
MW615.03 g/mol
LogP12.22
Rot. Bonds16

About 4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one

4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one (PubChem CID 44557184) has the molecular formula C33H42OS5 and a molecular weight of 615.03 g/mol. Its IUPAC name is 4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one.

Molecular Properties

Compound Name4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
PubChem CID44557184
Molecular FormulaC33H42OS5
Molecular Weight615.03 g/mol
Exact Mass614.18
IUPAC Name4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
SMILESCCCCc1csc(/C=C/c2sc(/C=C/c3scc(CCCC)c3CCCC)c3sc(=O)sc23)c1CCCC
InChIInChI=1S/C33H42OS5/c1-5-9-13-23-21-35-27(25(23)15-11-7-3)17-19-29-31-32(39-33(34)38-31)30(37-29)20-18-28-26(16-12-8-4)24(22-36-28)14-10-6-2/h17-22H,5-16H2,1-4H3/b19-17+,20-18+
InChIKeySJADTHAQGZUUQS-XPWSMXQVSA-N
XLogP12.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.03
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one with MolForge

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Related Compounds

3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene
CID 100947232
4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
CID 44557250
(E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid
CID 102033609
2-[2-(3,4-diethylthiophen-2-yl)ethenyl]-3,4-diethyl-5-methylthiophene
CID 74046561
3,4-dibutyl-2-ethynylthiophene
CID 11138657
4,7-dibutyl-2-oxo-1,3-benzodithiole-5,6-dicarbonitrile
CID 102413844
3,4-diethylthiophene-2-carbaldehyde
CID 139961983
8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
CID 102469841
1,2,3,4-tetrabutylbenzene
CID 11220391
ethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate
CID 101407383
3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
5-bromo-3-butyl-2-[(E)-2-(3-butylthiophen-2-yl)ethenyl]thiophene
CID 59141203

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one?
The IUPAC name of 4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one (CID 44557184) is 4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one.
What is the SMILES notation for 4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one?
The canonical SMILES for 4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one is CCCCc1csc(/C=C/c2sc(/C=C/c3scc(CCCC)c3CCCC)c3sc(=O)sc23)c1CCCC.
What is the InChIKey of 4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one?
The InChIKey is SJADTHAQGZUUQS-XPWSMXQVSA-N. The full InChI is InChI=1S/C33H42OS5/c1-5-9-13-23-21-35-27(25(23)15-11-7-3)17-19-29-31-32(39-33(34)38-31)30(37-29)20-18-28-26(16-12-8-4)24(22-36-28)14-10-6-2/h17-22H,5-16H2,1-4H3/b19-17+,20-18+.
What are the key properties of 4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one?
4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one has a molecular weight of 615.03 g/mol, XLogP of 12.22, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one is sourced from PubChem (CID 44557184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).