2-(4-bromophenyl)-3-hexylthiophene

C16H19BrS — CID 102310139

IUPAC2-(4-bromophenyl)-3-hexylthiophene
SMILESCCCCCCc1ccsc1-c1ccc(Br)cc1
InChIInChI=1S/C16H19BrS/c1-2-3-4-5-6-13-11-12-18-16(13)14-7-9-15(17)10-8-14/h7-12H,2-6H2,1H3
InChIKeyWYBFOXINDCRPRH-UHFFFAOYSA-N
MW323.30 g/mol
LogP6.30
Rot. Bonds6

About 2-(4-bromophenyl)-3-hexylthiophene

2-(4-bromophenyl)-3-hexylthiophene (PubChem CID 102310139) has the molecular formula C16H19BrS and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-hexylthiophene.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-hexylthiophene
PubChem CID102310139
Molecular FormulaC16H19BrS
Molecular Weight323.30 g/mol
Exact Mass322.04
IUPAC Name2-(4-bromophenyl)-3-hexylthiophene
SMILESCCCCCCc1ccsc1-c1ccc(Br)cc1
InChIInChI=1S/C16H19BrS/c1-2-3-4-5-6-13-11-12-18-16(13)14-7-9-15(17)10-8-14/h7-12H,2-6H2,1H3
InChIKeyWYBFOXINDCRPRH-UHFFFAOYSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.30
LogP ≤ 56.30
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

3-hexadecyl-2-phenylthiophene
CID 101022658
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
3-dodecyl-2-naphthalen-2-ylthiophene
CID 173129143
2-bromo-3-icosylthiophene
CID 141267982
2-bromo-3-dodecylthiophene
CID 10426816
4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene
CID 150204188
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615
3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 91212420
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559
4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline
CID 142697064
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-hexylthiophene?
The IUPAC name of 2-(4-bromophenyl)-3-hexylthiophene (CID 102310139) is 2-(4-bromophenyl)-3-hexylthiophene.
What is the SMILES notation for 2-(4-bromophenyl)-3-hexylthiophene?
The canonical SMILES for 2-(4-bromophenyl)-3-hexylthiophene is CCCCCCc1ccsc1-c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-hexylthiophene?
The InChIKey is WYBFOXINDCRPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrS/c1-2-3-4-5-6-13-11-12-18-16(13)14-7-9-15(17)10-8-14/h7-12H,2-6H2,1H3.
What are the key properties of 2-(4-bromophenyl)-3-hexylthiophene?
2-(4-bromophenyl)-3-hexylthiophene has a molecular weight of 323.30 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-hexylthiophene is sourced from PubChem (CID 102310139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).