2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid

C12H14BrNO2S — CID 119135421

IUPAC2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCSc2ccc(Br)cc21
InChIInChI=1S/C12H14BrNO2S/c1-14(7-12(15)16)10-4-5-17-11-3-2-8(13)6-9(10)11/h2-3,6,10H,4-5,7H2,1H3,(H,15,16)
InChIKeyYPKVPSJNFQSXEU-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.00
Rot. Bonds3

About 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid

2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid (PubChem CID 119135421) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid
PubChem CID119135421
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCSc2ccc(Br)cc21
InChIInChI=1S/C12H14BrNO2S/c1-14(7-12(15)16)10-4-5-17-11-3-2-8(13)6-9(10)11/h2-3,6,10H,4-5,7H2,1H3,(H,15,16)
InChIKeyYPKVPSJNFQSXEU-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid (CID 119135421) is 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid is CN(CC(=O)O)C1CCSc2ccc(Br)cc21.
What is the InChIKey of 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid?
The InChIKey is YPKVPSJNFQSXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-14(7-12(15)16)10-4-5-17-11-3-2-8(13)6-9(10)11/h2-3,6,10H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid?
2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid has a molecular weight of 316.22 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid is sourced from PubChem (CID 119135421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).