3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid

C12H17NO5S2 — CID 66384335

IUPAC3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(CN2CCSCC2S(C)(=O)=O)oc1C(=O)O
InChIInChI=1S/C12H17NO5S2/c1-8-5-9(18-11(8)12(14)15)6-13-3-4-19-7-10(13)20(2,16)17/h5,10H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyMFSWNBGBSZTJQE-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.21
Rot. Bonds4

About 3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid

3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid (PubChem CID 66384335) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid
PubChem CID66384335
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Name3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(CN2CCSCC2S(C)(=O)=O)oc1C(=O)O
InChIInChI=1S/C12H17NO5S2/c1-8-5-9(18-11(8)12(14)15)6-13-3-4-19-7-10(13)20(2,16)17/h5,10H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyMFSWNBGBSZTJQE-UHFFFAOYSA-N
XLogP1.21
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 66375956
3-amino-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzamide
CID 66382955
2-hydroxy-2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoic acid
CID 66382213
3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 43621030
4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine
CID 66383011
N-[[5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine
CID 66384572
5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 112748717
5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 104967824
3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]benzohydrazide
CID 66382662
5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]-1,3-thiazol-2-amine
CID 79773868
5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 43620933
N-[[2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 66384379

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid (CID 66384335) is 3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid is Cc1cc(CN2CCSCC2S(C)(=O)=O)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid?
The InChIKey is MFSWNBGBSZTJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-8-5-9(18-11(8)12(14)15)6-13-3-4-19-7-10(13)20(2,16)17/h5,10H,3-4,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid?
3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3-methylsulfonylthiomorpholin-4-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 66384335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).