2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid

C9H15NO4S2 — CID 66383762

IUPAC2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CCSCC1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H15NO4S2/c1-7(9(11)12)5-10-3-4-15-6-8(10)16(2,13)14/h8H,1,3-6H2,2H3,(H,11,12)
InChIKeyHLFWECVAWUYNRY-UHFFFAOYSA-N
MW265.36 g/mol
LogP0.05
Rot. Bonds4

About 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid

2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid (PubChem CID 66383762) has the molecular formula C9H15NO4S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid
PubChem CID66383762
Molecular FormulaC9H15NO4S2
Molecular Weight265.36 g/mol
Exact Mass265.04
IUPAC Name2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CCSCC1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H15NO4S2/c1-7(9(11)12)5-10-3-4-15-6-8(10)16(2,13)14/h8H,1,3-6H2,2H3,(H,11,12)
InChIKeyHLFWECVAWUYNRY-UHFFFAOYSA-N
XLogP0.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid (CID 66383762) is 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid is C=C(CN1CCSCC1S(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid?
The InChIKey is HLFWECVAWUYNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S2/c1-7(9(11)12)5-10-3-4-15-6-8(10)16(2,13)14/h8H,1,3-6H2,2H3,(H,11,12).
What are the key properties of 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid?
2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid has a molecular weight of 265.36 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 66383762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).