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

C13H19NO5S2 — CID 66375956

IUPAC5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylfuran-3-carboxylic acid
SMILESCCS(=O)(=O)C1CSCCN1Cc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C13H19NO5S2/c1-3-21(17,18)12-8-20-5-4-14(12)7-10-6-11(13(15)16)9(2)19-10/h6,12H,3-5,7-8H2,1-2H3,(H,15,16)
InChIKeyNNMHYHRXKHVRJE-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.60
Rot. Bonds5

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

5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 66375956) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID66375956
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylfuran-3-carboxylic acid
SMILESCCS(=O)(=O)C1CSCCN1Cc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C13H19NO5S2/c1-3-21(17,18)12-8-20-5-4-14(12)7-10-6-11(13(15)16)9(2)19-10/h6,12H,3-5,7-8H2,1-2H3,(H,15,16)
InChIKeyNNMHYHRXKHVRJE-UHFFFAOYSA-N
XLogP1.60
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylfuran-3-carboxylic acid (CID 66375956) is 5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylfuran-3-carboxylic acid is CCS(=O)(=O)C1CSCCN1Cc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is NNMHYHRXKHVRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-3-21(17,18)12-8-20-5-4-14(12)7-10-6-11(13(15)16)9(2)19-10/h6,12H,3-5,7-8H2,1-2H3,(H,15,16).
What are the key properties of 5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylfuran-3-carboxylic acid?
5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 66375956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).