morpholine;sulfanyl prop-2-enoate

C7H13NO3S — CID 160516568

IUPACmorpholine;sulfanyl prop-2-enoate
SMILESC1COCCN1.C=CC(=O)OS
InChIInChI=1S/C4H9NO.C3H4O2S/c1-3-6-4-2-5-1;1-2-3(4)5-6/h5H,1-4H2;2,6H,1H2
InChIKeyQTSUCASQRUCURP-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.17
Rot. Bonds1

About morpholine;sulfanyl prop-2-enoate

morpholine;sulfanyl prop-2-enoate (PubChem CID 160516568) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is morpholine;sulfanyl prop-2-enoate.

Molecular Properties

Compound Namemorpholine;sulfanyl prop-2-enoate
PubChem CID160516568
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Namemorpholine;sulfanyl prop-2-enoate
SMILESC1COCCN1.C=CC(=O)OS
InChIInChI=1S/C4H9NO.C3H4O2S/c1-3-6-4-2-5-1;1-2-3(4)5-6/h5H,1-4H2;2,6H,1H2
InChIKeyQTSUCASQRUCURP-UHFFFAOYSA-N
XLogP0.17
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of morpholine;sulfanyl prop-2-enoate?
The IUPAC name of morpholine;sulfanyl prop-2-enoate (CID 160516568) is morpholine;sulfanyl prop-2-enoate.
What is the SMILES notation for morpholine;sulfanyl prop-2-enoate?
The canonical SMILES for morpholine;sulfanyl prop-2-enoate is C1COCCN1.C=CC(=O)OS.
What is the InChIKey of morpholine;sulfanyl prop-2-enoate?
The InChIKey is QTSUCASQRUCURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO.C3H4O2S/c1-3-6-4-2-5-1;1-2-3(4)5-6/h5H,1-4H2;2,6H,1H2.
What are the key properties of morpholine;sulfanyl prop-2-enoate?
morpholine;sulfanyl prop-2-enoate has a molecular weight of 191.25 g/mol, XLogP of 0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for morpholine;sulfanyl prop-2-enoate is sourced from PubChem (CID 160516568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).