methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate

C9H15NO3S2 — CID 3421253

IUPACmethyl 3-(morpholine-4-carbothioylsulfanyl)propanoate
SMILESCOC(=O)CCSC(=S)N1CCOCC1
InChIInChI=1S/C9H15NO3S2/c1-12-8(11)2-7-15-9(14)10-3-5-13-6-4-10/h2-7H2,1H3
InChIKeyKCOFPQXNTKLSPS-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.90
Rot. Bonds3

About methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate

methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate (PubChem CID 3421253) has the molecular formula C9H15NO3S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(morpholine-4-carbothioylsulfanyl)propanoate
PubChem CID3421253
Molecular FormulaC9H15NO3S2
Molecular Weight249.36 g/mol
Exact Mass249.05
IUPAC Namemethyl 3-(morpholine-4-carbothioylsulfanyl)propanoate
SMILESCOC(=O)CCSC(=S)N1CCOCC1
InChIInChI=1S/C9H15NO3S2/c1-12-8(11)2-7-15-9(14)10-3-5-13-6-4-10/h2-7H2,1H3
InChIKeyKCOFPQXNTKLSPS-UHFFFAOYSA-N
XLogP0.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate?
The IUPAC name of methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate (CID 3421253) is methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate.
What is the SMILES notation for methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate?
The canonical SMILES for methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate is COC(=O)CCSC(=S)N1CCOCC1.
What is the InChIKey of methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate?
The InChIKey is KCOFPQXNTKLSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S2/c1-12-8(11)2-7-15-9(14)10-3-5-13-6-4-10/h2-7H2,1H3.
What are the key properties of methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate?
methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate has a molecular weight of 249.36 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate is sourced from PubChem (CID 3421253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).