4,6-dibromo-2-dodecylthieno[2,3-c]thiophene

C18H26Br2S2 — CID 67499277

IUPAC4,6-dibromo-2-dodecylthieno[2,3-c]thiophene
SMILESCCCCCCCCCCCCc1cc2c(Br)sc(Br)c2s1
InChIInChI=1S/C18H26Br2S2/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15-16(21-14)18(20)22-17(15)19/h13H,2-12H2,1H3
InChIKeyCIUIQZKGAFKVCF-UHFFFAOYSA-N
MW466.35 g/mol
LogP8.95
Rot. Bonds11

About 4,6-dibromo-2-dodecylthieno[2,3-c]thiophene

4,6-dibromo-2-dodecylthieno[2,3-c]thiophene (PubChem CID 67499277) has the molecular formula C18H26Br2S2 and a molecular weight of 466.35 g/mol. Its IUPAC name is 4,6-dibromo-2-dodecylthieno[2,3-c]thiophene.

Molecular Properties

Compound Name4,6-dibromo-2-dodecylthieno[2,3-c]thiophene
PubChem CID67499277
Molecular FormulaC18H26Br2S2
Molecular Weight466.35 g/mol
Exact Mass463.98
IUPAC Name4,6-dibromo-2-dodecylthieno[2,3-c]thiophene
SMILESCCCCCCCCCCCCc1cc2c(Br)sc(Br)c2s1
InChIInChI=1S/C18H26Br2S2/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15-16(21-14)18(20)22-17(15)19/h13H,2-12H2,1H3
InChIKeyCIUIQZKGAFKVCF-UHFFFAOYSA-N
XLogP8.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.35
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde
CID 133083193
4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351831
13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene
CID 86038081
3-bromo-5-octylthieno[3,2-b]thiophene
CID 135070013
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 130376551
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
(2-bromo-5-hexylthiophen-3-yl)methanamine
CID 114748653
6,15-dipentyl-3,5,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),6,10,13(17),15-heptaene
CID 130310847
4-decyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351854
7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene
CID 102488907
2,5-dibromo-3,4-didecylthiophene
CID 59856343
2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile
CID 126552318

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-2-dodecylthieno[2,3-c]thiophene?
The IUPAC name of 4,6-dibromo-2-dodecylthieno[2,3-c]thiophene (CID 67499277) is 4,6-dibromo-2-dodecylthieno[2,3-c]thiophene.
What is the SMILES notation for 4,6-dibromo-2-dodecylthieno[2,3-c]thiophene?
The canonical SMILES for 4,6-dibromo-2-dodecylthieno[2,3-c]thiophene is CCCCCCCCCCCCc1cc2c(Br)sc(Br)c2s1.
What is the InChIKey of 4,6-dibromo-2-dodecylthieno[2,3-c]thiophene?
The InChIKey is CIUIQZKGAFKVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Br2S2/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15-16(21-14)18(20)22-17(15)19/h13H,2-12H2,1H3.
What are the key properties of 4,6-dibromo-2-dodecylthieno[2,3-c]thiophene?
4,6-dibromo-2-dodecylthieno[2,3-c]thiophene has a molecular weight of 466.35 g/mol, XLogP of 8.95, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-2-dodecylthieno[2,3-c]thiophene is sourced from PubChem (CID 67499277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).