(4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol

C13H10Br2O2S — CID 104951117

IUPAC(4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1CC(c2sccc2Br)Oc2ccc(Br)cc21
InChIInChI=1S/C13H10Br2O2S/c14-7-1-2-11-8(5-7)10(16)6-12(17-11)13-9(15)3-4-18-13/h1-5,10,12,16H,6H2/t10-,12?/m0/s1
InChIKeyQRPPAVAXCXMEQE-NUHJPDEHSA-N
MW390.10 g/mol
LogP4.83
Rot. Bonds1

About (4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol

(4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 104951117) has the molecular formula C13H10Br2O2S and a molecular weight of 390.10 g/mol. Its IUPAC name is (4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID104951117
Molecular FormulaC13H10Br2O2S
Molecular Weight390.10 g/mol
Exact Mass387.88
IUPAC Name(4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1CC(c2sccc2Br)Oc2ccc(Br)cc21
InChIInChI=1S/C13H10Br2O2S/c14-7-1-2-11-8(5-7)10(16)6-12(17-11)13-9(15)3-4-18-13/h1-5,10,12,16H,6H2/t10-,12?/m0/s1
InChIKeyQRPPAVAXCXMEQE-NUHJPDEHSA-N
XLogP4.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.10
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromothiophen-2-yl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 114714221
(4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951295
(4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951129
(4R)-6-fluoro-2-(3-methylthiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104948253
(4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol
CID 104951434
(4S)-6-bromo-2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951176
6-bromo-2-(2,4-difluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715629
6-bromo-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715570
7-bromo-2-(3-bromothiophen-2-yl)-N-ethyl-3,4-dihydro-2H-chromen-4-amine
CID 114711788
(4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951096
(4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol
CID 104951173
6-bromo-2-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 114715614

Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol (CID 104951117) is (4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol is O[C@H]1CC(c2sccc2Br)Oc2ccc(Br)cc21.
What is the InChIKey of (4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is QRPPAVAXCXMEQE-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H10Br2O2S/c14-7-1-2-11-8(5-7)10(16)6-12(17-11)13-9(15)3-4-18-13/h1-5,10,12,16H,6H2/t10-,12?/m0/s1.
What are the key properties of (4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol?
(4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 390.10 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-2-(3-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 104951117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).