methyl 2-(pyrrolidine-1-carbothioylsulfanyl)propanoate

C9H15NO2S2 — CID 78765940

IUPACmethyl 2-(pyrrolidine-1-carbothioylsulfanyl)propanoate
SMILESCOC(=O)C(C)SC(=S)N1CCCC1
InChIInChI=1S/C9H15NO2S2/c1-7(8(11)12-2)14-9(13)10-5-3-4-6-10/h7H,3-6H2,1-2H3
InChIKeyNPURVBOATRSLQB-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.66
Rot. Bonds2

About methyl 2-(pyrrolidine-1-carbothioylsulfanyl)propanoate

methyl 2-(pyrrolidine-1-carbothioylsulfanyl)propanoate (PubChem CID 78765940) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is methyl 2-(pyrrolidine-1-carbothioylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(pyrrolidine-1-carbothioylsulfanyl)propanoate
PubChem CID78765940
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC Namemethyl 2-(pyrrolidine-1-carbothioylsulfanyl)propanoate
SMILESCOC(=O)C(C)SC(=S)N1CCCC1
InChIInChI=1S/C9H15NO2S2/c1-7(8(11)12-2)14-9(13)10-5-3-4-6-10/h7H,3-6H2,1-2H3
InChIKeyNPURVBOATRSLQB-UHFFFAOYSA-N
XLogP1.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(pyrrolidine-1-carbothioylsulfanyl)propanoate?
The IUPAC name of methyl 2-(pyrrolidine-1-carbothioylsulfanyl)propanoate (CID 78765940) is methyl 2-(pyrrolidine-1-carbothioylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-(pyrrolidine-1-carbothioylsulfanyl)propanoate?
The canonical SMILES for methyl 2-(pyrrolidine-1-carbothioylsulfanyl)propanoate is COC(=O)C(C)SC(=S)N1CCCC1.
What is the InChIKey of methyl 2-(pyrrolidine-1-carbothioylsulfanyl)propanoate?
The InChIKey is NPURVBOATRSLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S2/c1-7(8(11)12-2)14-9(13)10-5-3-4-6-10/h7H,3-6H2,1-2H3.
What are the key properties of methyl 2-(pyrrolidine-1-carbothioylsulfanyl)propanoate?
methyl 2-(pyrrolidine-1-carbothioylsulfanyl)propanoate has a molecular weight of 233.36 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pyrrolidine-1-carbothioylsulfanyl)propanoate is sourced from PubChem (CID 78765940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).