4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene

C14H11Br2ClOS — CID 55226474

IUPAC4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene
SMILESClC(c1cc(Br)sc1Br)C1CCOc2ccccc21
InChIInChI=1S/C14H11Br2ClOS/c15-12-7-10(14(16)19-12)13(17)9-5-6-18-11-4-2-1-3-8(9)11/h1-4,7,9,13H,5-6H2
InChIKeyRZDYWRDRDLSUKL-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.12
Rot. Bonds2

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

4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene (PubChem CID 55226474) has the molecular formula C14H11Br2ClOS and a molecular weight of 422.57 g/mol. Its IUPAC name is 4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene
PubChem CID55226474
Molecular FormulaC14H11Br2ClOS
Molecular Weight422.57 g/mol
Exact Mass419.86
IUPAC Name4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene
SMILESClC(c1cc(Br)sc1Br)C1CCOc2ccccc21
InChIInChI=1S/C14H11Br2ClOS/c15-12-7-10(14(16)19-12)13(17)9-5-6-18-11-4-2-1-3-8(9)11/h1-4,7,9,13H,5-6H2
InChIKeyRZDYWRDRDLSUKL-UHFFFAOYSA-N
XLogP6.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.12
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

1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 107969001
4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
CID 81158637
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-chromen-4-yl)methanol
CID 79990942
4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
CID 63708837
4-[chloro-(2-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 63709933
3,4-dihydro-2H-chromen-4-yl-(2,5-dimethylthiophen-3-yl)methanol
CID 55225890
(2,5-dichlorothiophen-3-yl)-(3,4-dihydro-2H-chromen-4-yl)methanamine
CID 55228205
(2,5-dibromophenyl)-(3,4-dihydro-2H-chromen-4-yl)methanamine
CID 63708815
4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
CID 80536724
1-(4-bromo-5-methylthiophen-2-yl)-1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine
CID 102827282
(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-chromen-4-yl)methanamine
CID 79742581
4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63710823

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene (CID 55226474) is 4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene is ClC(c1cc(Br)sc1Br)C1CCOc2ccccc21.
What is the InChIKey of 4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene?
The InChIKey is RZDYWRDRDLSUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClOS/c15-12-7-10(14(16)19-12)13(17)9-5-6-18-11-4-2-1-3-8(9)11/h1-4,7,9,13H,5-6H2.
What are the key properties of 4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene?
4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene has a molecular weight of 422.57 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 55226474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).