4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene

C14H12Br2OS — CID 80536724

IUPAC4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
SMILESBrc1ccsc1C(Br)C1CCOc2ccccc21
InChIInChI=1S/C14H12Br2OS/c15-11-6-8-18-14(11)13(16)10-5-7-17-12-4-2-1-3-9(10)12/h1-4,6,8,10,13H,5,7H2
InChIKeyNWYFZMJSFCXWRT-UHFFFAOYSA-N
MW388.12 g/mol
LogP5.51
Rot. Bonds2

About 4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene

4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene (PubChem CID 80536724) has the molecular formula C14H12Br2OS and a molecular weight of 388.12 g/mol. Its IUPAC name is 4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
PubChem CID80536724
Molecular FormulaC14H12Br2OS
Molecular Weight388.12 g/mol
Exact Mass385.90
IUPAC Name4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
SMILESBrc1ccsc1C(Br)C1CCOc2ccccc21
InChIInChI=1S/C14H12Br2OS/c15-11-6-8-18-14(11)13(16)10-5-7-17-12-4-2-1-3-9(10)12/h1-4,6,8,10,13H,5,7H2
InChIKeyNWYFZMJSFCXWRT-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.12
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 80530451
4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
CID 63708837
2-(3-bromothiophen-2-yl)-1-(3,4-dihydro-2H-chromen-4-yl)-N-methylethanamine
CID 65410469
N-[(3-chlorothiophen-2-yl)-(3,4-dihydro-2H-chromen-4-yl)methyl]ethanamine
CID 80529022
4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63710823
3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 65278725
4-[bromo-(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63710116
1-(3-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 115831946
(2,5-dibromophenyl)-(3,4-dihydro-2H-chromen-4-yl)methanamine
CID 63708815
4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene
CID 55226474
2-(3,4-dihydro-2H-chromen-4-yl)propan-1-ol
CID 130128093
3,4-dihydro-2H-chromen-4-yl(furan-2-yl)methanamine
CID 63710811

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene (CID 80536724) is 4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene is Brc1ccsc1C(Br)C1CCOc2ccccc21.
What is the InChIKey of 4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene?
The InChIKey is NWYFZMJSFCXWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2OS/c15-11-6-8-18-14(11)13(16)10-5-7-17-12-4-2-1-3-9(10)12/h1-4,6,8,10,13H,5,7H2.
What are the key properties of 4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene?
4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene has a molecular weight of 388.12 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 80536724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).