methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate

C9H16N2O5S2 — CID 79680830

IUPACmethyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)N1CCOC(C(N)=S)C1
InChIInChI=1S/C9H16N2O5S2/c1-15-8(12)2-5-18(13,14)11-3-4-16-7(6-11)9(10)17/h7H,2-6H2,1H3,(H2,10,17)
InChIKeyMVZHVYSINLSYIX-UHFFFAOYSA-N
MW296.37 g/mol
LogP-1.13
Rot. Bonds5

About methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate

methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate (PubChem CID 79680830) has the molecular formula C9H16N2O5S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate
PubChem CID79680830
Molecular FormulaC9H16N2O5S2
Molecular Weight296.37 g/mol
Exact Mass296.05
IUPAC Namemethyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)N1CCOC(C(N)=S)C1
InChIInChI=1S/C9H16N2O5S2/c1-15-8(12)2-5-18(13,14)11-3-4-16-7(6-11)9(10)17/h7H,2-6H2,1H3,(H2,10,17)
InChIKeyMVZHVYSINLSYIX-UHFFFAOYSA-N
XLogP-1.13
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate
CID 79675025
methyl 4-[2-(1-aminoethyl)morpholin-4-yl]sulfonylbutanoate
CID 115315305
methyl 4-(2-methoxy-2-oxoethyl)sulfonylmorpholine-2-carboxylate
CID 78996026
methyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate
CID 65244767
methyl 4-butylsulfonylmorpholine-2-carboxylate
CID 78927085
4-(dimethylsulfamoyl)morpholine-2-carbothioamide
CID 79674162
methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate
CID 113235493
4-(oxolan-2-ylmethylsulfonyl)morpholine-2-carbothioamide
CID 79674681
methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate
CID 83058661
4-morpholin-4-ylsulfonylmorpholine-2-carbothioamide
CID 79675027
methyl 3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoate
CID 55168861
4-(3-ethylsulfonylpropyl)morpholine-2-carbothioamide
CID 79681296

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate?
The IUPAC name of methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate (CID 79680830) is methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate is COC(=O)CCS(=O)(=O)N1CCOC(C(N)=S)C1.
What is the InChIKey of methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate?
The InChIKey is MVZHVYSINLSYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S2/c1-15-8(12)2-5-18(13,14)11-3-4-16-7(6-11)9(10)17/h7H,2-6H2,1H3,(H2,10,17).
What are the key properties of methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate?
methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate has a molecular weight of 296.37 g/mol, XLogP of -1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate is sourced from PubChem (CID 79680830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).