3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid

C14H19NO2S — CID 115219368

IUPAC3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)c1ccc2c(c1)CCCS2)C(=O)O
InChIInChI=1S/C14H19NO2S/c1-10(14(16)17)9-15(2)12-5-6-13-11(8-12)4-3-7-18-13/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyYEKOMRVUQGEMSP-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.88
Rot. Bonds4

About 3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid

3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid (PubChem CID 115219368) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid
PubChem CID115219368
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)c1ccc2c(c1)CCCS2)C(=O)O
InChIInChI=1S/C14H19NO2S/c1-10(14(16)17)9-15(2)12-5-6-13-11(8-12)4-3-7-18-13/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyYEKOMRVUQGEMSP-UHFFFAOYSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine
CID 115119597
[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol
CID 115227824
N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine
CID 115226735
2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol
CID 115223862
2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide
CID 115161946
1-amino-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylcyclopropane-1-carboxamide
CID 115189752
2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid
CID 115141424
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116847499
[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]methanol
CID 115229206
5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid
CID 116937871

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid (CID 115219368) is 3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid is CC(CN(C)c1ccc2c(c1)CCCS2)C(=O)O.
What is the InChIKey of 3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is YEKOMRVUQGEMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10(14(16)17)9-15(2)12-5-6-13-11(8-12)4-3-7-18-13/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid?
3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 265.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 115219368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).