5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene

C17H11BrS2 — CID 80739039

IUPAC5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene
SMILESBrC(c1cc2sccc2s1)c1cccc2ccccc12
InChIInChI=1S/C17H11BrS2/c18-17(16-10-15-14(20-16)8-9-19-15)13-7-3-5-11-4-1-2-6-12(11)13/h1-10,17H
InChIKeyOPXJFBCIYMQSNH-UHFFFAOYSA-N
MW359.31 g/mol
LogP6.60
Rot. Bonds2

About 5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene

5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene (PubChem CID 80739039) has the molecular formula C17H11BrS2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene.

Molecular Properties

Compound Name5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene
PubChem CID80739039
Molecular FormulaC17H11BrS2
Molecular Weight359.31 g/mol
Exact Mass357.95
IUPAC Name5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene
SMILESBrC(c1cc2sccc2s1)c1cccc2ccccc12
InChIInChI=1S/C17H11BrS2/c18-17(16-10-15-14(20-16)8-9-19-15)13-7-3-5-11-4-1-2-6-12(11)13/h1-10,17H
InChIKeyOPXJFBCIYMQSNH-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.31
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene?
The IUPAC name of 5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene (CID 80739039) is 5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene.
What is the SMILES notation for 5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene?
The canonical SMILES for 5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene is BrC(c1cc2sccc2s1)c1cccc2ccccc12.
What is the InChIKey of 5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene?
The InChIKey is OPXJFBCIYMQSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrS2/c18-17(16-10-15-14(20-16)8-9-19-15)13-7-3-5-11-4-1-2-6-12(11)13/h1-10,17H.
What are the key properties of 5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene?
5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene has a molecular weight of 359.31 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene is sourced from PubChem (CID 80739039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).