methyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate

C9H17NO2S — CID 123236279

IUPACmethyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate
SMILESCOC(=O)CSCCC1CCCN1
InChIInChI=1S/C9H17NO2S/c1-12-9(11)7-13-6-4-8-3-2-5-10-8/h8,10H,2-7H2,1H3
InChIKeyPBLLHUXTHYLUKY-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.03
Rot. Bonds5

About methyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate

methyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate (PubChem CID 123236279) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is methyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate
PubChem CID123236279
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Namemethyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate
SMILESCOC(=O)CSCCC1CCCN1
InChIInChI=1S/C9H17NO2S/c1-12-9(11)7-13-6-4-8-3-2-5-10-8/h8,10H,2-7H2,1H3
InChIKeyPBLLHUXTHYLUKY-UHFFFAOYSA-N
XLogP1.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate?
The IUPAC name of methyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate (CID 123236279) is methyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate?
The canonical SMILES for methyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate is COC(=O)CSCCC1CCCN1.
What is the InChIKey of methyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate?
The InChIKey is PBLLHUXTHYLUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-12-9(11)7-13-6-4-8-3-2-5-10-8/h8,10H,2-7H2,1H3.
What are the key properties of methyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate?
methyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate has a molecular weight of 203.31 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-pyrrolidin-2-ylethylsulfanyl)acetate is sourced from PubChem (CID 123236279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).