3-bromo-5-octylthieno[3,2-b]thiophene

C14H19BrS2 — CID 135070013

IUPAC3-bromo-5-octylthieno[3,2-b]thiophene
SMILESCCCCCCCCc1cc2scc(Br)c2s1
InChIInChI=1S/C14H19BrS2/c1-2-3-4-5-6-7-8-11-9-13-14(17-11)12(15)10-16-13/h9-10H,2-8H2,1H3
InChIKeySOIYUIQUDYKTMA-UHFFFAOYSA-N
MW331.34 g/mol
LogP6.63
Rot. Bonds7

About 3-bromo-5-octylthieno[3,2-b]thiophene

3-bromo-5-octylthieno[3,2-b]thiophene (PubChem CID 135070013) has the molecular formula C14H19BrS2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-bromo-5-octylthieno[3,2-b]thiophene.

Molecular Properties

Compound Name3-bromo-5-octylthieno[3,2-b]thiophene
PubChem CID135070013
Molecular FormulaC14H19BrS2
Molecular Weight331.34 g/mol
Exact Mass330.01
IUPAC Name3-bromo-5-octylthieno[3,2-b]thiophene
SMILESCCCCCCCCc1cc2scc(Br)c2s1
InChIInChI=1S/C14H19BrS2/c1-2-3-4-5-6-7-8-11-9-13-14(17-11)12(15)10-16-13/h9-10H,2-8H2,1H3
InChIKeySOIYUIQUDYKTMA-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.34
LogP ≤ 56.63
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

4,11-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
4,6-dibromo-2-dodecylthieno[2,3-c]thiophene
CID 67499277
4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 132606259
(2-bromo-5-hexylthiophen-3-yl)methanamine
CID 114748653
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
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-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde
CID 133083193
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
9,22-dioctyl-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaene
CID 177492412
5-ethenyl-2-hexylthieno[3,2-b]thiophene
CID 141281764
2,5-diheptylthiophene
CID 607114

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-octylthieno[3,2-b]thiophene?
The IUPAC name of 3-bromo-5-octylthieno[3,2-b]thiophene (CID 135070013) is 3-bromo-5-octylthieno[3,2-b]thiophene.
What is the SMILES notation for 3-bromo-5-octylthieno[3,2-b]thiophene?
The canonical SMILES for 3-bromo-5-octylthieno[3,2-b]thiophene is CCCCCCCCc1cc2scc(Br)c2s1.
What is the InChIKey of 3-bromo-5-octylthieno[3,2-b]thiophene?
The InChIKey is SOIYUIQUDYKTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrS2/c1-2-3-4-5-6-7-8-11-9-13-14(17-11)12(15)10-16-13/h9-10H,2-8H2,1H3.
What are the key properties of 3-bromo-5-octylthieno[3,2-b]thiophene?
3-bromo-5-octylthieno[3,2-b]thiophene has a molecular weight of 331.34 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-octylthieno[3,2-b]thiophene is sourced from PubChem (CID 135070013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).