(4R)-6-bromo-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol

C13H17BrO2S — CID 104951372

IUPAC(4R)-6-bromo-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCCSCCC1C[C@@H](O)c2cc(Br)ccc2O1
InChIInChI=1S/C13H17BrO2S/c1-2-17-6-5-10-8-12(15)11-7-9(14)3-4-13(11)16-10/h3-4,7,10,12,15H,2,5-6,8H2,1H3/t10?,12-/m1/s1
InChIKeyXABKMGYKLCKUPL-TVKKRMFBSA-N
MW317.25 g/mol
LogP3.78
Rot. Bonds4

About (4R)-6-bromo-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol

(4R)-6-bromo-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 104951372) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is (4R)-6-bromo-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4R)-6-bromo-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID104951372
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name(4R)-6-bromo-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCCSCCC1C[C@@H](O)c2cc(Br)ccc2O1
InChIInChI=1S/C13H17BrO2S/c1-2-17-6-5-10-8-12(15)11-7-9(14)3-4-13(11)16-10/h3-4,7,10,12,15H,2,5-6,8H2,1H3/t10?,12-/m1/s1
InChIKeyXABKMGYKLCKUPL-TVKKRMFBSA-N
XLogP3.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715630
2-(2-ethylsulfanylethyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 114714249
6-fluoro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714035
6-bromo-2-pentan-2-yl-3,4-dihydro-2H-chromen-4-ol
CID 114715636
6-bromo-2-propan-2-yl-3,4-dihydro-2H-chromen-4-ol
CID 114715661
(2S,4S)-6-bromo-2-propan-2-yl-3,4-dihydro-2H-chromen-4-ol
CID 129381669
(2R,4S)-6-bromo-2-propan-2-yl-3,4-dihydro-2H-chromen-4-ol
CID 129381670
(4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine
CID 103090694
6-chloro-N-ethyl-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 114711322
6-bromo-N-methyl-2-propyl-3,4-dihydro-2H-chromen-4-amine
CID 114713313
(4R)-6-bromo-2-cyclopropyl-3,4-dihydro-2H-chromen-4-ol
CID 104951380
6-fluoro-2-pentyl-3,4-dihydro-2H-chromen-4-ol
CID 114714011

Frequently Asked Questions

What is the IUPAC name of (4R)-6-bromo-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4R)-6-bromo-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol (CID 104951372) is (4R)-6-bromo-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4R)-6-bromo-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4R)-6-bromo-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol is CCSCCC1C[C@@H](O)c2cc(Br)ccc2O1.
What is the InChIKey of (4R)-6-bromo-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is XABKMGYKLCKUPL-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-2-17-6-5-10-8-12(15)11-7-9(14)3-4-13(11)16-10/h3-4,7,10,12,15H,2,5-6,8H2,1H3/t10?,12-/m1/s1.
What are the key properties of (4R)-6-bromo-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol?
(4R)-6-bromo-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 317.25 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-bromo-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 104951372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).