(4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine

C13H18BrNOS — CID 103090694

IUPAC(4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCSCCCC1C[C@@H](N)c2cc(Br)ccc2O1
InChIInChI=1S/C13H18BrNOS/c1-17-6-2-3-10-8-12(15)11-7-9(14)4-5-13(11)16-10/h4-5,7,10,12H,2-3,6,8,15H2,1H3/t10?,12-/m1/s1
InChIKeyAUEWCGAVNYUXNJ-TVKKRMFBSA-N
MW316.26 g/mol
LogP3.74
Rot. Bonds4

About (4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine

(4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 103090694) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is (4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name(4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID103090694
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name(4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCSCCCC1C[C@@H](N)c2cc(Br)ccc2O1
InChIInChI=1S/C13H18BrNOS/c1-17-6-2-3-10-8-12(15)11-7-9(14)4-5-13(11)16-10/h4-5,7,10,12H,2-3,6,8,15H2,1H3/t10?,12-/m1/s1
InChIKeyAUEWCGAVNYUXNJ-TVKKRMFBSA-N
XLogP3.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of (4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of (4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine (CID 103090694) is (4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for (4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for (4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine is CSCCCC1C[C@@H](N)c2cc(Br)ccc2O1.
What is the InChIKey of (4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is AUEWCGAVNYUXNJ-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-17-6-2-3-10-8-12(15)11-7-9(14)4-5-13(11)16-10/h4-5,7,10,12H,2-3,6,8,15H2,1H3/t10?,12-/m1/s1.
What are the key properties of (4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine?
(4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 316.26 g/mol, XLogP of 3.74, 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-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 103090694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).