6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene

C16H13BrOS2 — CID 80739025

IUPAC6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene
SMILESBrC(c1ccc2c(c1)CCCO2)c1cc2sccc2s1
InChIInChI=1S/C16H13BrOS2/c17-16(15-9-14-13(20-15)5-7-19-14)11-3-4-12-10(8-11)2-1-6-18-12/h3-5,7-9,16H,1-2,6H2
InChIKeyJDTKQIYAESLQLY-UHFFFAOYSA-N
MW365.32 g/mol
LogP5.77
Rot. Bonds2

About 6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene

6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene (PubChem CID 80739025) has the molecular formula C16H13BrOS2 and a molecular weight of 365.32 g/mol. Its IUPAC name is 6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene
PubChem CID80739025
Molecular FormulaC16H13BrOS2
Molecular Weight365.32 g/mol
Exact Mass363.96
IUPAC Name6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene
SMILESBrC(c1ccc2c(c1)CCCO2)c1cc2sccc2s1
InChIInChI=1S/C16H13BrOS2/c17-16(15-9-14-13(20-15)5-7-19-14)11-3-4-12-10(8-11)2-1-6-18-12/h3-5,7-9,16H,1-2,6H2
InChIKeyJDTKQIYAESLQLY-UHFFFAOYSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.32
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 80739008
2,3-dihydro-1-benzofuran-5-yl(thieno[3,2-b]thiophen-5-yl)methanol
CID 80746102
2,3-dihydro-1-benzofuran-5-yl(thieno[3,2-b]thiophen-5-yl)methanamine
CID 80733287
6-[bromo(thiophen-3-yl)methyl]-3,4-dihydro-2H-chromene
CID 61098210
6-[bromo-(4-bromophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63444189
5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene
CID 80745931
6-[bromo-(3-iodophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63444280
5-[bromo(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63439179
6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 62920915
5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 80745040
6-[chloro-(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
CID 61084680
6-[bromo-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 61097211

Frequently Asked Questions

What is the IUPAC name of 6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene (CID 80739025) is 6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene is BrC(c1ccc2c(c1)CCCO2)c1cc2sccc2s1.
What is the InChIKey of 6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene?
The InChIKey is JDTKQIYAESLQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrOS2/c17-16(15-9-14-13(20-15)5-7-19-14)11-3-4-12-10(8-11)2-1-6-18-12/h3-5,7-9,16H,1-2,6H2.
What are the key properties of 6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene?
6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene has a molecular weight of 365.32 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 80739025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).