4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid

C10H17NO5S2 — CID 82901563

IUPAC4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid
SMILESCC(C)(C(=O)N1CCSCC1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H17NO5S2/c1-10(2,18(3,15)16)9(14)11-4-5-17-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyQFEPWDWOZYDNHU-UHFFFAOYSA-N
MW295.38 g/mol
LogP-0.16
Rot. Bonds3

About 4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid

4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid (PubChem CID 82901563) has the molecular formula C10H17NO5S2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid
PubChem CID82901563
Molecular FormulaC10H17NO5S2
Molecular Weight295.38 g/mol
Exact Mass295.05
IUPAC Name4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid
SMILESCC(C)(C(=O)N1CCSCC1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H17NO5S2/c1-10(2,18(3,15)16)9(14)11-4-5-17-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyQFEPWDWOZYDNHU-UHFFFAOYSA-N
XLogP-0.16
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(2-methyl-2-methylsulfonylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78955972
4-methyl-1-(2-methyl-2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid
CID 114421327
4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid
CID 78980264
4-(4-tert-butylcyclohexanecarbonyl)thiomorpholine-3-carboxylic acid
CID 78979955
4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904813
4-[2-(2-methoxyethoxy)acetyl]thiomorpholine-3-carboxylic acid
CID 82900985
4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid
CID 106727671
4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904060
4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
CID 82904428
(4R)-3-[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 61143191
4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid
CID 82905864
4-(2,6-dimethylthiomorpholine-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 82905305

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid (CID 82901563) is 4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid is CC(C)(C(=O)N1CCSCC1C(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is QFEPWDWOZYDNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S2/c1-10(2,18(3,15)16)9(14)11-4-5-17-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid?
4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82901563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).