methyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate

C12H15NO2S — CID 79848760

IUPACmethyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate
SMILESCOC(=O)CC1(N)CCSc2ccccc21
InChIInChI=1S/C12H15NO2S/c1-15-11(14)8-12(13)6-7-16-10-5-3-2-4-9(10)12/h2-5H,6-8,13H2,1H3
InChIKeyINWOTYLJJIWVIQ-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.90
Rot. Bonds2

About methyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate

methyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate (PubChem CID 79848760) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is methyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate
PubChem CID79848760
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Namemethyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate
SMILESCOC(=O)CC1(N)CCSc2ccccc21
InChIInChI=1S/C12H15NO2S/c1-15-11(14)8-12(13)6-7-16-10-5-3-2-4-9(10)12/h2-5H,6-8,13H2,1H3
InChIKeyINWOTYLJJIWVIQ-UHFFFAOYSA-N
XLogP1.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Amino-8-fluoro-2,3-dihydrothiochromene-4-carboxylic acid
CID 83911303
4-Amino-7-fluoro-2,3-dihydrothiochromene-4-carboxylic acid
CID 83911304
Methyl (3R)-3-amino-3-{4-[(trifluoromethyl)sulfanyl]phenyl}butanoate
CID 165344476
ethyl (3R)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate
CID 171244590
ethyl (3S)-3-amino-3-(2-tert-butylsulfanylphenyl)-2-fluoropropanoate
CID 171251320
ethyl 3-amino-3-phenyl-2H-1-benzothiophene-2-carboxylate
CID 12856291
3-amino-3-methyl-2H-1-benzothiophene-2-carboxylic acid
CID 70275100
Methyl 3-amino-3-[4-(methylsulfanyl)phenyl]propanoate
CID 2769466
methyl (3S)-3-amino-3-(4-methylsulfanylphenyl)propanoate
CID 7299467
methyl (3R)-3-amino-3-(4-methylsulfanylphenyl)propanoate
CID 7299469
Ethyl 3-amino-2-methyl-3-phenyl-1-benzothiophene-2-carboxylate
CID 12856292
4-Amino-2,3-dihydrothiochromene-4-carboxylic acid
CID 24691236

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate?
The IUPAC name of methyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate (CID 79848760) is methyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate.
What is the SMILES notation for methyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate?
The canonical SMILES for methyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate is COC(=O)CC1(N)CCSc2ccccc21.
What is the InChIKey of methyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate?
The InChIKey is INWOTYLJJIWVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-15-11(14)8-12(13)6-7-16-10-5-3-2-4-9(10)12/h2-5H,6-8,13H2,1H3.
What are the key properties of methyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate?
methyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate has a molecular weight of 237.32 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate is sourced from PubChem (CID 79848760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).