2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid

C12H22N2O5S2 — CID 79558482

IUPAC2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCC(C)(CNC(=O)N1CCSCC1CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C12H22N2O5S2/c1-12(2,21(3,18)19)8-13-11(17)14-4-5-20-7-9(14)6-10(15)16/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyAXWJDFYVZBFQBT-UHFFFAOYSA-N
MW338.45 g/mol
LogP0.41
Rot. Bonds5

About 2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 79558482) has the molecular formula C12H22N2O5S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID79558482
Molecular FormulaC12H22N2O5S2
Molecular Weight338.45 g/mol
Exact Mass338.10
IUPAC Name2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCC(C)(CNC(=O)N1CCSCC1CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C12H22N2O5S2/c1-12(2,21(3,18)19)8-13-11(17)14-4-5-20-7-9(14)6-10(15)16/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyAXWJDFYVZBFQBT-UHFFFAOYSA-N
XLogP0.41
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid (CID 79558482) is 2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid is CC(C)(CNC(=O)N1CCSCC1CC(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is AXWJDFYVZBFQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S2/c1-12(2,21(3,18)19)8-13-11(17)14-4-5-20-7-9(14)6-10(15)16/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 338.45 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 79558482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).