4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde

C15H19BrOS2 — CID 133083193

IUPAC4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde
SMILESCCCCCCCCc1cc2c(Br)sc(C=O)c2s1
InChIInChI=1S/C15H19BrOS2/c1-2-3-4-5-6-7-8-11-9-12-14(18-11)13(10-17)19-15(12)16/h9-10H,2-8H2,1H3
InChIKeyBSMJWDJUHRIHDN-UHFFFAOYSA-N
MW359.35 g/mol
LogP6.44
Rot. Bonds8

About 4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde

4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde (PubChem CID 133083193) has the molecular formula C15H19BrOS2 and a molecular weight of 359.35 g/mol. Its IUPAC name is 4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde.

Molecular Properties

Compound Name4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde
PubChem CID133083193
Molecular FormulaC15H19BrOS2
Molecular Weight359.35 g/mol
Exact Mass358.01
IUPAC Name4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde
SMILESCCCCCCCCc1cc2c(Br)sc(C=O)c2s1
InChIInChI=1S/C15H19BrOS2/c1-2-3-4-5-6-7-8-11-9-12-14(18-11)13(10-17)19-15(12)16/h9-10H,2-8H2,1H3
InChIKeyBSMJWDJUHRIHDN-UHFFFAOYSA-N
XLogP6.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-dibromo-2-dodecylthieno[2,3-c]thiophene
CID 67499277
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
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
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
5-butyl-3-methylthiophene-2-carbaldehyde
CID 118228968
3-bromo-5-octylthieno[3,2-b]thiophene
CID 135070013
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
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
(2-bromo-5-hexylthiophen-3-yl)methanamine
CID 114748653
4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 132606259
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde?
The IUPAC name of 4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde (CID 133083193) is 4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde.
What is the SMILES notation for 4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde?
The canonical SMILES for 4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde is CCCCCCCCc1cc2c(Br)sc(C=O)c2s1.
What is the InChIKey of 4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde?
The InChIKey is BSMJWDJUHRIHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrOS2/c1-2-3-4-5-6-7-8-11-9-12-14(18-11)13(10-17)19-15(12)16/h9-10H,2-8H2,1H3.
What are the key properties of 4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde?
4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde has a molecular weight of 359.35 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde is sourced from PubChem (CID 133083193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).