8-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine

C10H12BrNS — CID 43539404

IUPAC8-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCNC1CCSc2c(Br)cccc21
InChIInChI=1S/C10H12BrNS/c1-12-9-5-6-13-10-7(9)3-2-4-8(10)11/h2-4,9,12H,5-6H2,1H3
InChIKeyWJHHHEYBYSUJKZ-UHFFFAOYSA-N
MW258.18 g/mol
LogP3.21
Rot. Bonds1

About 8-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine

8-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43539404) has the molecular formula C10H12BrNS and a molecular weight of 258.18 g/mol. Its IUPAC name is 8-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name8-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43539404
Molecular FormulaC10H12BrNS
Molecular Weight258.18 g/mol
Exact Mass256.99
IUPAC Name8-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCNC1CCSc2c(Br)cccc21
InChIInChI=1S/C10H12BrNS/c1-12-9-5-6-13-10-7(9)3-2-4-8(10)11/h2-4,9,12H,5-6H2,1H3
InChIKeyWJHHHEYBYSUJKZ-UHFFFAOYSA-N
XLogP3.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 8-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine (CID 43539404) is 8-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 8-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 8-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine is CNC1CCSc2c(Br)cccc21.
What is the InChIKey of 8-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is WJHHHEYBYSUJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNS/c1-12-9-5-6-13-10-7(9)3-2-4-8(10)11/h2-4,9,12H,5-6H2,1H3.
What are the key properties of 8-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine?
8-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 258.18 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43539404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).