5-bromo-1-oxo-3,4-dihydro-2H-thiochromen-3-amine

C9H10BrNOS — CID 19427098

IUPAC5-bromo-1-oxo-3,4-dihydro-2H-thiochromen-3-amine
SMILESNC1Cc2c(Br)cccc2S(=O)C1
InChIInChI=1S/C9H10BrNOS/c10-8-2-1-3-9-7(8)4-6(11)5-13(9)12/h1-3,6H,4-5,11H2
InChIKeyRFLRFJGITKWTKQ-UHFFFAOYSA-N
MW260.16 g/mol
LogP1.44
Rot. Bonds

About 5-bromo-1-oxo-3,4-dihydro-2H-thiochromen-3-amine

5-bromo-1-oxo-3,4-dihydro-2H-thiochromen-3-amine (PubChem CID 19427098) has the molecular formula C9H10BrNOS and a molecular weight of 260.16 g/mol. Its IUPAC name is 5-bromo-1-oxo-3,4-dihydro-2H-thiochromen-3-amine.

Molecular Properties

Compound Name5-bromo-1-oxo-3,4-dihydro-2H-thiochromen-3-amine
PubChem CID19427098
Molecular FormulaC9H10BrNOS
Molecular Weight260.16 g/mol
Exact Mass258.97
IUPAC Name5-bromo-1-oxo-3,4-dihydro-2H-thiochromen-3-amine
SMILESNC1Cc2c(Br)cccc2S(=O)C1
InChIInChI=1S/C9H10BrNOS/c10-8-2-1-3-9-7(8)4-6(11)5-13(9)12/h1-3,6H,4-5,11H2
InChIKeyRFLRFJGITKWTKQ-UHFFFAOYSA-N
XLogP1.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-oxo-3,4-dihydro-2H-thiochromen-3-amine?
The IUPAC name of 5-bromo-1-oxo-3,4-dihydro-2H-thiochromen-3-amine (CID 19427098) is 5-bromo-1-oxo-3,4-dihydro-2H-thiochromen-3-amine.
What is the SMILES notation for 5-bromo-1-oxo-3,4-dihydro-2H-thiochromen-3-amine?
The canonical SMILES for 5-bromo-1-oxo-3,4-dihydro-2H-thiochromen-3-amine is NC1Cc2c(Br)cccc2S(=O)C1.
What is the InChIKey of 5-bromo-1-oxo-3,4-dihydro-2H-thiochromen-3-amine?
The InChIKey is RFLRFJGITKWTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNOS/c10-8-2-1-3-9-7(8)4-6(11)5-13(9)12/h1-3,6H,4-5,11H2.
What are the key properties of 5-bromo-1-oxo-3,4-dihydro-2H-thiochromen-3-amine?
5-bromo-1-oxo-3,4-dihydro-2H-thiochromen-3-amine has a molecular weight of 260.16 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-oxo-3,4-dihydro-2H-thiochromen-3-amine is sourced from PubChem (CID 19427098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).