3-methyl-2-thiomorpholin-4-ylbutanoic acid

C9H17NO2S — CID 43102561

IUPAC3-methyl-2-thiomorpholin-4-ylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CCSCC1
InChIInChI=1S/C9H17NO2S/c1-7(2)8(9(11)12)10-3-5-13-6-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyALQQJNDLLCVLCC-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.14
Rot. Bonds3

About 3-methyl-2-thiomorpholin-4-ylbutanoic acid

3-methyl-2-thiomorpholin-4-ylbutanoic acid (PubChem CID 43102561) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-methyl-2-thiomorpholin-4-ylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-thiomorpholin-4-ylbutanoic acid
PubChem CID43102561
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name3-methyl-2-thiomorpholin-4-ylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CCSCC1
InChIInChI=1S/C9H17NO2S/c1-7(2)8(9(11)12)10-3-5-13-6-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyALQQJNDLLCVLCC-UHFFFAOYSA-N
XLogP1.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-thiomorpholin-4-ylbutanoic acid?
The IUPAC name of 3-methyl-2-thiomorpholin-4-ylbutanoic acid (CID 43102561) is 3-methyl-2-thiomorpholin-4-ylbutanoic acid.
What is the SMILES notation for 3-methyl-2-thiomorpholin-4-ylbutanoic acid?
The canonical SMILES for 3-methyl-2-thiomorpholin-4-ylbutanoic acid is CC(C)C(C(=O)O)N1CCSCC1.
What is the InChIKey of 3-methyl-2-thiomorpholin-4-ylbutanoic acid?
The InChIKey is ALQQJNDLLCVLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7(2)8(9(11)12)10-3-5-13-6-4-10/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-2-thiomorpholin-4-ylbutanoic acid?
3-methyl-2-thiomorpholin-4-ylbutanoic acid has a molecular weight of 203.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-thiomorpholin-4-ylbutanoic acid is sourced from PubChem (CID 43102561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).