2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid

C12H17NO3S — CID 43477431

IUPAC2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C2CCSC2)cc1C(=O)O
InChIInChI=1S/C12H17NO3S/c1-8-11(12(14)15)5-10(16-8)6-13(2)9-3-4-17-7-9/h5,9H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyXEWZXMPZOHGGLN-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.22
Rot. Bonds4

About 2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid (PubChem CID 43477431) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid
PubChem CID43477431
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C2CCSC2)cc1C(=O)O
InChIInChI=1S/C12H17NO3S/c1-8-11(12(14)15)5-10(16-8)6-13(2)9-3-4-17-7-9/h5,9H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyXEWZXMPZOHGGLN-UHFFFAOYSA-N
XLogP2.22
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[[5-methyl-4-(methylaminomethyl)furan-2-yl]methyl]thiolan-3-amine
CID 55074646
[5-[[methyl(thiolan-3-yl)amino]methyl]furan-2-yl]methanol
CID 115880216
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
CID 43586208
N-[[5-(ethylaminomethyl)furan-2-yl]methyl]-N-methylthiolan-3-amine
CID 62421855
N-[(5-bromofuran-2-yl)methyl]-N-methylthiolan-3-amine
CID 130863024
methyl 5-[[cyclohexyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 39903877
5-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 63954992
3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43296850
5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 79386693
2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 43570316
2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid
CID 43477425
2-[methyl(thiolan-3-yl)amino]-1-phenylethanone
CID 62050593

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid (CID 43477431) is 2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid is Cc1oc(CN(C)C2CCSC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is XEWZXMPZOHGGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8-11(12(14)15)5-10(16-8)6-13(2)9-3-4-17-7-9/h5,9H,3-4,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl(thiolan-3-yl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43477431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).