6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine

C13H18BrNOS — CID 166094073

IUPAC6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine
SMILESCC(C)(C)SNC1CCOc2ccc(Br)cc21
InChIInChI=1S/C13H18BrNOS/c1-13(2,3)17-15-11-6-7-16-12-5-4-9(14)8-10(11)12/h4-5,8,11,15H,6-7H2,1-3H3
InChIKeyNWIJHDZCBPPJES-UHFFFAOYSA-N
MW316.26 g/mol
LogP4.31
Rot. Bonds2

About 6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine

6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine (PubChem CID 166094073) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine
PubChem CID166094073
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine
SMILESCC(C)(C)SNC1CCOc2ccc(Br)cc21
InChIInChI=1S/C13H18BrNOS/c1-13(2,3)17-15-11-6-7-16-12-5-4-9(14)8-10(11)12/h4-5,8,11,15H,6-7H2,1-3H3
InChIKeyNWIJHDZCBPPJES-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104827910
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-2-methylpropane-2-sulfinamide;ethane
CID 159222106
6-bromo-N-(2,6-dibromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 107597702
6-bromo-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 43512617
6-bromo-N-(5-bromo-2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43787895
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-2,5-dimethylpyrrol-1-amine
CID 79090045
4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-3,3-dimethylbutan-1-ol
CID 103787509
(6-bromo-3,4-dihydro-2H-chromen-4-yl)carbamic acid
CID 18448605
2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol
CID 103935624
6-bromo-N-(5-bromo-2-fluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43777607
6-bromo-N-(2-methylpropoxy)-3,4-dihydro-2H-chromen-4-amine
CID 82709942
6-bromo-N-prop-2-enyl-3,4-dihydro-2H-chromen-4-amine
CID 43755416

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine (CID 166094073) is 6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine is CC(C)(C)SNC1CCOc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is NWIJHDZCBPPJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-13(2,3)17-15-11-6-7-16-12-5-4-9(14)8-10(11)12/h4-5,8,11,15H,6-7H2,1-3H3.
What are the key properties of 6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine?
6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 316.26 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 166094073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).