4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene

C14H12Br2OS — CID 63708837

IUPAC4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
SMILESBrc1ccc(C(Br)C2CCOc3ccccc32)s1
InChIInChI=1S/C14H12Br2OS/c15-13-6-5-12(18-13)14(16)10-7-8-17-11-4-2-1-3-9(10)11/h1-6,10,14H,7-8H2
InChIKeyDPUIMHRMBAAGEP-UHFFFAOYSA-N
MW388.12 g/mol
LogP5.51
Rot. Bonds2

About 4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene

4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene (PubChem CID 63708837) has the molecular formula C14H12Br2OS and a molecular weight of 388.12 g/mol. Its IUPAC name is 4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
PubChem CID63708837
Molecular FormulaC14H12Br2OS
Molecular Weight388.12 g/mol
Exact Mass385.90
IUPAC Name4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
SMILESBrc1ccc(C(Br)C2CCOc3ccccc32)s1
InChIInChI=1S/C14H12Br2OS/c15-13-6-5-12(18-13)14(16)10-7-8-17-11-4-2-1-3-9(10)11/h1-6,10,14H,7-8H2
InChIKeyDPUIMHRMBAAGEP-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

4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
CID 80536724
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-chromen-4-yl)methanol
CID 79990942
4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene
CID 55226474
4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63710823
4-[bromo-(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63710116
1-(4-bromo-5-methylthiophen-2-yl)-1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine
CID 102827282
4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
CID 81158637
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
4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 63711003
1-(3,4-dihydro-2H-chromen-4-yl)but-3-yn-1-ol
CID 65411928
(2,5-dibromophenyl)-(3,4-dihydro-2H-chromen-4-yl)methanamine
CID 63708815

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene (CID 63708837) is 4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene is Brc1ccc(C(Br)C2CCOc3ccccc32)s1.
What is the InChIKey of 4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene?
The InChIKey is DPUIMHRMBAAGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2OS/c15-13-6-5-12(18-13)14(16)10-7-8-17-11-4-2-1-3-9(10)11/h1-6,10,14H,7-8H2.
What are the key properties of 4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene?
4-[bromo-(5-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-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 63708837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).