2-bromo-3-(2-octyldodecyl)thiophene

C24H43BrS — CID 67031724

IUPAC2-bromo-3-(2-octyldodecyl)thiophene
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1ccsc1Br
InChIInChI=1S/C24H43BrS/c1-3-5-7-9-11-12-14-16-18-22(17-15-13-10-8-6-4-2)21-23-19-20-26-24(23)25/h19-20,22H,3-18,21H2,1-2H3
InChIKeyMQXOLNIXHNEXIV-UHFFFAOYSA-N
MW443.58 g/mol
LogP9.95
Rot. Bonds18

About 2-bromo-3-(2-octyldodecyl)thiophene

2-bromo-3-(2-octyldodecyl)thiophene (PubChem CID 67031724) has the molecular formula C24H43BrS and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-bromo-3-(2-octyldodecyl)thiophene.

Molecular Properties

Compound Name2-bromo-3-(2-octyldodecyl)thiophene
PubChem CID67031724
Molecular FormulaC24H43BrS
Molecular Weight443.58 g/mol
Exact Mass442.23
IUPAC Name2-bromo-3-(2-octyldodecyl)thiophene
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1ccsc1Br
InChIInChI=1S/C24H43BrS/c1-3-5-7-9-11-12-14-16-18-22(17-15-13-10-8-6-4-2)21-23-19-20-26-24(23)25/h19-20,22H,3-18,21H2,1-2H3
InChIKeyMQXOLNIXHNEXIV-UHFFFAOYSA-N
XLogP9.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-(2-hexyldecyl)thiophene
CID 67453822
2-bromo-3-icosylthiophene
CID 141267982
2-bromo-3-dodecylthiophene
CID 10426816
4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 71245542
2-bromo-3-hexadecan-7-ylthiophene
CID 164890345
3-(2-hexyldecyl)thiophene
CID 67456553
8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene
CID 121404448
2-bromo-3-(3-ethylhexyl)thiophene
CID 153406190
2-(2-butyloctyl)thiophene
CID 66609412
2-bromo-5-[5-[5-[5-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746553
2-bromo-4-(2-decyltetradecyl)thiophene
CID 129019382
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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(2-octyldodecyl)thiophene?
The IUPAC name of 2-bromo-3-(2-octyldodecyl)thiophene (CID 67031724) is 2-bromo-3-(2-octyldodecyl)thiophene.
What is the SMILES notation for 2-bromo-3-(2-octyldodecyl)thiophene?
The canonical SMILES for 2-bromo-3-(2-octyldodecyl)thiophene is CCCCCCCCCCC(CCCCCCCC)Cc1ccsc1Br.
What is the InChIKey of 2-bromo-3-(2-octyldodecyl)thiophene?
The InChIKey is MQXOLNIXHNEXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43BrS/c1-3-5-7-9-11-12-14-16-18-22(17-15-13-10-8-6-4-2)21-23-19-20-26-24(23)25/h19-20,22H,3-18,21H2,1-2H3.
What are the key properties of 2-bromo-3-(2-octyldodecyl)thiophene?
2-bromo-3-(2-octyldodecyl)thiophene has a molecular weight of 443.58 g/mol, XLogP of 9.95, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(2-octyldodecyl)thiophene is sourced from PubChem (CID 67031724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).