(4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol

C13H9Br3O2S — CID 102846006

IUPAC(4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1CC(c2cc(Br)c(Br)s2)Oc2cc(Br)ccc21
InChIInChI=1S/C13H9Br3O2S/c14-6-1-2-7-9(17)5-11(18-10(7)3-6)12-4-8(15)13(16)19-12/h1-4,9,11,17H,5H2/t9-,11?/m0/s1
InChIKeyHGRGHELUAJITGV-FTNKSUMCSA-N
MW468.99 g/mol
LogP5.59
Rot. Bonds1

About (4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol

(4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 102846006) has the molecular formula C13H9Br3O2S and a molecular weight of 468.99 g/mol. Its IUPAC name is (4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID102846006
Molecular FormulaC13H9Br3O2S
Molecular Weight468.99 g/mol
Exact Mass465.79
IUPAC Name(4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1CC(c2cc(Br)c(Br)s2)Oc2cc(Br)ccc21
InChIInChI=1S/C13H9Br3O2S/c14-6-1-2-7-9(17)5-11(18-10(7)3-6)12-4-8(15)13(16)19-12/h1-4,9,11,17H,5H2/t9-,11?/m0/s1
InChIKeyHGRGHELUAJITGV-FTNKSUMCSA-N
XLogP5.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.99
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 102846009
(4R)-2-(4,5-dibromothiophen-2-yl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 102846013
(4R)-2-(4-bromo-5-chlorothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 102846033
2-(4-bromo-5-methylthiophen-2-yl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 102845963
(4S)-7-bromo-2-(3,5-difluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 106534714
7-bromo-2-(2-cyclopropylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714801
(4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 105404379
2-(1-benzothiophen-3-yl)-7-bromo-3,4-dihydro-2H-chromen-4-ol
CID 114714624
7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 114714674
(4R)-7-bromo-2-methyl-3,4-dihydro-2H-chromen-4-ol
CID 104949397
(4S)-7-bromo-2-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104980275
7-bromo-2-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714730

Frequently Asked Questions

What is the IUPAC name of (4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol (CID 102846006) is (4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol is O[C@H]1CC(c2cc(Br)c(Br)s2)Oc2cc(Br)ccc21.
What is the InChIKey of (4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is HGRGHELUAJITGV-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H9Br3O2S/c14-6-1-2-7-9(17)5-11(18-10(7)3-6)12-4-8(15)13(16)19-12/h1-4,9,11,17H,5H2/t9-,11?/m0/s1.
What are the key properties of (4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol?
(4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 468.99 g/mol, XLogP of 5.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 102846006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).