3-sulfanylidenemorpholine-2-carboxylic acid

C5H7NO3S — CID 3037096

IUPAC3-sulfanylidenemorpholine-2-carboxylic acid
SMILESO=C(O)C1OCCNC1=S
InChIInChI=1S/C5H7NO3S/c7-5(8)3-4(10)6-1-2-9-3/h3H,1-2H2,(H,6,10)(H,7,8)
InChIKeyZKKGQXPDKDBPID-UHFFFAOYSA-N
MW161.18 g/mol
LogP-0.61
Rot. Bonds1

About 3-sulfanylidenemorpholine-2-carboxylic acid

3-sulfanylidenemorpholine-2-carboxylic acid (PubChem CID 3037096) has the molecular formula C5H7NO3S and a molecular weight of 161.18 g/mol. Its IUPAC name is 3-sulfanylidenemorpholine-2-carboxylic acid.

Molecular Properties

Compound Name3-sulfanylidenemorpholine-2-carboxylic acid
PubChem CID3037096
Molecular FormulaC5H7NO3S
Molecular Weight161.18 g/mol
Exact Mass161.01
IUPAC Name3-sulfanylidenemorpholine-2-carboxylic acid
SMILESO=C(O)C1OCCNC1=S
InChIInChI=1S/C5H7NO3S/c7-5(8)3-4(10)6-1-2-9-3/h3H,1-2H2,(H,6,10)(H,7,8)
InChIKeyZKKGQXPDKDBPID-UHFFFAOYSA-N
XLogP-0.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylidenemorpholine-2-carboxylic acid?
The IUPAC name of 3-sulfanylidenemorpholine-2-carboxylic acid (CID 3037096) is 3-sulfanylidenemorpholine-2-carboxylic acid.
What is the SMILES notation for 3-sulfanylidenemorpholine-2-carboxylic acid?
The canonical SMILES for 3-sulfanylidenemorpholine-2-carboxylic acid is O=C(O)C1OCCNC1=S.
What is the InChIKey of 3-sulfanylidenemorpholine-2-carboxylic acid?
The InChIKey is ZKKGQXPDKDBPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S/c7-5(8)3-4(10)6-1-2-9-3/h3H,1-2H2,(H,6,10)(H,7,8).
What are the key properties of 3-sulfanylidenemorpholine-2-carboxylic acid?
3-sulfanylidenemorpholine-2-carboxylic acid has a molecular weight of 161.18 g/mol, XLogP of -0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylidenemorpholine-2-carboxylic acid is sourced from PubChem (CID 3037096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).