1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol

C15H14Br2O2S — CID 115831962

IUPAC1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
SMILESOC(CC1CCOc2ccccc21)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H14Br2O2S/c16-11-8-14(20-15(11)17)12(18)7-9-5-6-19-13-4-2-1-3-10(9)13/h1-4,8-9,12,18H,5-7H2
InChIKeyVNVATDRLARCJJJ-UHFFFAOYSA-N
MW418.15 g/mol
LogP5.26
Rot. Bonds3

About 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol

1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol (PubChem CID 115831962) has the molecular formula C15H14Br2O2S and a molecular weight of 418.15 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
PubChem CID115831962
Molecular FormulaC15H14Br2O2S
Molecular Weight418.15 g/mol
Exact Mass415.91
IUPAC Name1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
SMILESOC(CC1CCOc2ccccc21)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H14Br2O2S/c16-11-8-14(20-15(11)17)12(18)7-9-5-6-19-13-4-2-1-3-10(9)13/h1-4,8-9,12,18H,5-7H2
InChIKeyVNVATDRLARCJJJ-UHFFFAOYSA-N
XLogP5.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.15
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 104769293
2-(3,4-dihydro-2H-chromen-4-yl)-1-(5-ethylthiophen-2-yl)ethanol
CID 104769223
1-(5-bromo-2-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 115831877
[1-(4-bromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethyl]hydrazine
CID 105222674
1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 107969001
1-(4-aminophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 106695578
1-(3-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 115831946
2-(3,4-dihydro-2H-chromen-4-yl)-1-(2-methylpyrazol-3-yl)ethanol
CID 114554040
1-(6-chloro-3-pyridinyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 104770056
1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol
CID 103452745
2-(3,4-dihydro-2H-chromen-4-yl)-1-(1-methylimidazol-2-yl)ethanol
CID 104770067
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-chromen-4-yl)methanol
CID 79990942

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol (CID 115831962) is 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol is OC(CC1CCOc2ccccc21)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol?
The InChIKey is VNVATDRLARCJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2O2S/c16-11-8-14(20-15(11)17)12(18)7-9-5-6-19-13-4-2-1-3-10(9)13/h1-4,8-9,12,18H,5-7H2.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol?
1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol has a molecular weight of 418.15 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol is sourced from PubChem (CID 115831962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).