morpholin-4-ylsulfanylformic acid

C5H9NO3S — CID 88630508

IUPACmorpholin-4-ylsulfanylformic acid
SMILESO=C(O)SN1CCOCC1
InChIInChI=1S/C5H9NO3S/c7-5(8)10-6-1-3-9-4-2-6/h1-4H2,(H,7,8)
InChIKeyJTTSZXDWTFRNRT-UHFFFAOYSA-N
MW163.20 g/mol
LogP0.64
Rot. Bonds1

About morpholin-4-ylsulfanylformic acid

morpholin-4-ylsulfanylformic acid (PubChem CID 88630508) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is morpholin-4-ylsulfanylformic acid.

Molecular Properties

Compound Namemorpholin-4-ylsulfanylformic acid
PubChem CID88630508
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Namemorpholin-4-ylsulfanylformic acid
SMILESO=C(O)SN1CCOCC1
InChIInChI=1S/C5H9NO3S/c7-5(8)10-6-1-3-9-4-2-6/h1-4H2,(H,7,8)
InChIKeyJTTSZXDWTFRNRT-UHFFFAOYSA-N
XLogP0.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-ylsulfanylformic acid?
The IUPAC name of morpholin-4-ylsulfanylformic acid (CID 88630508) is morpholin-4-ylsulfanylformic acid.
What is the SMILES notation for morpholin-4-ylsulfanylformic acid?
The canonical SMILES for morpholin-4-ylsulfanylformic acid is O=C(O)SN1CCOCC1.
What is the InChIKey of morpholin-4-ylsulfanylformic acid?
The InChIKey is JTTSZXDWTFRNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c7-5(8)10-6-1-3-9-4-2-6/h1-4H2,(H,7,8).
What are the key properties of morpholin-4-ylsulfanylformic acid?
morpholin-4-ylsulfanylformic acid has a molecular weight of 163.20 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-ylsulfanylformic acid is sourced from PubChem (CID 88630508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).