2-bromo-2-dodecyl-5-thiophen-2-yl-3H-thiophene

C20H31BrS2 — CID 175024270

IUPAC2-bromo-2-dodecyl-5-thiophen-2-yl-3H-thiophene
SMILESCCCCCCCCCCCCC1(Br)CC=C(c2cccs2)S1
InChIInChI=1S/C20H31BrS2/c1-2-3-4-5-6-7-8-9-10-11-15-20(21)16-14-19(23-20)18-13-12-17-22-18/h12-14,17H,2-11,15-16H2,1H3
InChIKeyLPXHHNSGPSSNRA-UHFFFAOYSA-N
MW415.51 g/mol
LogP8.63
Rot. Bonds12

About 2-bromo-2-dodecyl-5-thiophen-2-yl-3H-thiophene

2-bromo-2-dodecyl-5-thiophen-2-yl-3H-thiophene (PubChem CID 175024270) has the molecular formula C20H31BrS2 and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-bromo-2-dodecyl-5-thiophen-2-yl-3H-thiophene.

Molecular Properties

Compound Name2-bromo-2-dodecyl-5-thiophen-2-yl-3H-thiophene
PubChem CID175024270
Molecular FormulaC20H31BrS2
Molecular Weight415.51 g/mol
Exact Mass414.11
IUPAC Name2-bromo-2-dodecyl-5-thiophen-2-yl-3H-thiophene
SMILESCCCCCCCCCCCCC1(Br)CC=C(c2cccs2)S1
InChIInChI=1S/C20H31BrS2/c1-2-3-4-5-6-7-8-9-10-11-15-20(21)16-14-19(23-20)18-13-12-17-22-18/h12-14,17H,2-11,15-16H2,1H3
InChIKeyLPXHHNSGPSSNRA-UHFFFAOYSA-N
XLogP8.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-dodecyl-5-thiophen-2-yl-3H-thiophene?
The IUPAC name of 2-bromo-2-dodecyl-5-thiophen-2-yl-3H-thiophene (CID 175024270) is 2-bromo-2-dodecyl-5-thiophen-2-yl-3H-thiophene.
What is the SMILES notation for 2-bromo-2-dodecyl-5-thiophen-2-yl-3H-thiophene?
The canonical SMILES for 2-bromo-2-dodecyl-5-thiophen-2-yl-3H-thiophene is CCCCCCCCCCCCC1(Br)CC=C(c2cccs2)S1.
What is the InChIKey of 2-bromo-2-dodecyl-5-thiophen-2-yl-3H-thiophene?
The InChIKey is LPXHHNSGPSSNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrS2/c1-2-3-4-5-6-7-8-9-10-11-15-20(21)16-14-19(23-20)18-13-12-17-22-18/h12-14,17H,2-11,15-16H2,1H3.
What are the key properties of 2-bromo-2-dodecyl-5-thiophen-2-yl-3H-thiophene?
2-bromo-2-dodecyl-5-thiophen-2-yl-3H-thiophene has a molecular weight of 415.51 g/mol, XLogP of 8.63, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-dodecyl-5-thiophen-2-yl-3H-thiophene is sourced from PubChem (CID 175024270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).