methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate

C8H13NO2S2 — CID 4962094

IUPACmethyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
SMILESCOC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C8H13NO2S2/c1-11-7(10)6-13-8(12)9-4-2-3-5-9/h2-6H2,1H3
InChIKeyBUWIQLRAMLHWNG-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.27
Rot. Bonds2

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

methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate (PubChem CID 4962094) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
PubChem CID4962094
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Namemethyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
SMILESCOC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C8H13NO2S2/c1-11-7(10)6-13-8(12)9-4-2-3-5-9/h2-6H2,1H3
InChIKeyBUWIQLRAMLHWNG-UHFFFAOYSA-N
XLogP1.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.27
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)acetate?
The IUPAC name of methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate (CID 4962094) is methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The canonical SMILES for methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate is COC(=O)CSC(=S)N1CCCC1.
What is the InChIKey of methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The InChIKey is BUWIQLRAMLHWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-11-7(10)6-13-8(12)9-4-2-3-5-9/h2-6H2,1H3.
What are the key properties of methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate has a molecular weight of 219.33 g/mol, XLogP of 1.27, 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)acetate is sourced from PubChem (CID 4962094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).