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

C12H14BrNO2S — CID 124686168

IUPAC2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@H]1CCSc2ccc(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)/t10-/m0/s1
InChIKeyYPKVPSJNFQSXEU-JTQLQIEISA-N
MW316.22 g/mol
LogP3.00
Rot. Bonds3

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

2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid (PubChem CID 124686168) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid
PubChem CID124686168
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@H]1CCSc2ccc(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)/t10-/m0/s1
InChIKeyYPKVPSJNFQSXEU-JTQLQIEISA-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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Related Compounds

2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid
CID 119135421
2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide
CID 94825241
1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine
CID 120848280
2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 86951898
6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 119931431
(4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine
CID 97159021
(2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride
CID 120792249
2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 118026509
5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 83913289
(2S)-1-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 103906580
(2R)-1-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 103906916
3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid
CID 65062660

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid (CID 124686168) is 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid is CN(CC(=O)O)[C@H]1CCSc2ccc(Br)cc21.
What is the InChIKey of 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid?
The InChIKey is YPKVPSJNFQSXEU-JTQLQIEISA-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)/t10-/m0/s1.
What are the key properties of 2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid?
2-[[(4S)-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-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 124686168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).