4-(2,3-dihydro-1,4-dioxine-5-carbonyl)thiomorpholine-3-carboxylic acid

C10H13NO5S — CID 78980282

IUPAC4-(2,3-dihydro-1,4-dioxine-5-carbonyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)C1=COCCO1
InChIInChI=1S/C10H13NO5S/c12-9(8-5-15-2-3-16-8)11-1-4-17-6-7(11)10(13)14/h5,7H,1-4,6H2,(H,13,14)
InChIKeySUNDYOVQVHCIIV-UHFFFAOYSA-N
MW259.28 g/mol
LogP-0.10
Rot. Bonds2

About 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)thiomorpholine-3-carboxylic acid

4-(2,3-dihydro-1,4-dioxine-5-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 78980282) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-dioxine-5-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID78980282
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name4-(2,3-dihydro-1,4-dioxine-5-carbonyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)C1=COCCO1
InChIInChI=1S/C10H13NO5S/c12-9(8-5-15-2-3-16-8)11-1-4-17-6-7(11)10(13)14/h5,7H,1-4,6H2,(H,13,14)
InChIKeySUNDYOVQVHCIIV-UHFFFAOYSA-N
XLogP-0.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)thiomorpholine-3-carboxylic acid (CID 78980282) is 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)C1=COCCO1.
What is the InChIKey of 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is SUNDYOVQVHCIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c12-9(8-5-15-2-3-16-8)11-1-4-17-6-7(11)10(13)14/h5,7H,1-4,6H2,(H,13,14).
What are the key properties of 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)thiomorpholine-3-carboxylic acid?
4-(2,3-dihydro-1,4-dioxine-5-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 259.28 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-dioxine-5-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78980282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).