methyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate

C9H15NO2S2 — CID 11608332

IUPACmethyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate
SMILESCOC(=O)CCSC(=S)N1CCCC1
InChIInChI=1S/C9H15NO2S2/c1-12-8(11)4-7-14-9(13)10-5-2-3-6-10/h2-7H2,1H3
InChIKeyLFOSNSMZKYSQKN-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.66
Rot. Bonds3

About methyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate

methyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate (PubChem CID 11608332) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is methyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate
PubChem CID11608332
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC Namemethyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate
SMILESCOC(=O)CCSC(=S)N1CCCC1
InChIInChI=1S/C9H15NO2S2/c1-12-8(11)4-7-14-9(13)10-5-2-3-6-10/h2-7H2,1H3
InChIKeyLFOSNSMZKYSQKN-UHFFFAOYSA-N
XLogP1.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate?
The IUPAC name of methyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate (CID 11608332) is methyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate.
What is the SMILES notation for methyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate?
The canonical SMILES for methyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate is COC(=O)CCSC(=S)N1CCCC1.
What is the InChIKey of methyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate?
The InChIKey is LFOSNSMZKYSQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S2/c1-12-8(11)4-7-14-9(13)10-5-2-3-6-10/h2-7H2,1H3.
What are the key properties of methyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate?
methyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate has a molecular weight of 233.36 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate is sourced from PubChem (CID 11608332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).