4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid

C11H15NO3S — CID 82906613

IUPAC4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid
SMILESCc1ccc(CN2CCSCC2C(=O)O)o1
InChIInChI=1S/C11H15NO3S/c1-8-2-3-9(15-8)6-12-4-5-16-7-10(12)11(13)14/h2-3,10H,4-7H2,1H3,(H,13,14)
InChIKeyGNWYJCQKHFWMBV-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.59
Rot. Bonds3

About 4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid

4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid (PubChem CID 82906613) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid
PubChem CID82906613
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid
SMILESCc1ccc(CN2CCSCC2C(=O)O)o1
InChIInChI=1S/C11H15NO3S/c1-8-2-3-9(15-8)6-12-4-5-16-7-10(12)11(13)14/h2-3,10H,4-7H2,1H3,(H,13,14)
InChIKeyGNWYJCQKHFWMBV-UHFFFAOYSA-N
XLogP1.59
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid (CID 82906613) is 4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid is Cc1ccc(CN2CCSCC2C(=O)O)o1.
What is the InChIKey of 4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid?
The InChIKey is GNWYJCQKHFWMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-8-2-3-9(15-8)6-12-4-5-16-7-10(12)11(13)14/h2-3,10H,4-7H2,1H3,(H,13,14).
What are the key properties of 4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid?
4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid has a molecular weight of 241.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylfuran-2-yl)methyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).