2-(2-pyrrolidin-1-ylethylsulfanyl)acetic acid

C8H15NO2S — CID 25219301

IUPAC2-(2-pyrrolidin-1-ylethylsulfanyl)acetic acid
SMILESO=C(O)CSCCN1CCCC1
InChIInChI=1S/C8H15NO2S/c10-8(11)7-12-6-5-9-3-1-2-4-9/h1-7H2,(H,10,11)
InChIKeyUQDJUXAXQOVVLW-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.90
Rot. Bonds5

About 2-(2-pyrrolidin-1-ylethylsulfanyl)acetic acid

2-(2-pyrrolidin-1-ylethylsulfanyl)acetic acid (PubChem CID 25219301) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylethylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylethylsulfanyl)acetic acid
PubChem CID25219301
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-(2-pyrrolidin-1-ylethylsulfanyl)acetic acid
SMILESO=C(O)CSCCN1CCCC1
InChIInChI=1S/C8H15NO2S/c10-8(11)7-12-6-5-9-3-1-2-4-9/h1-7H2,(H,10,11)
InChIKeyUQDJUXAXQOVVLW-UHFFFAOYSA-N
XLogP0.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2-pyrrolidin-1-ylethylsulfanyl)acetic acid?
The IUPAC name of 2-(2-pyrrolidin-1-ylethylsulfanyl)acetic acid (CID 25219301) is 2-(2-pyrrolidin-1-ylethylsulfanyl)acetic acid.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylethylsulfanyl)acetic acid?
The canonical SMILES for 2-(2-pyrrolidin-1-ylethylsulfanyl)acetic acid is O=C(O)CSCCN1CCCC1.
What is the InChIKey of 2-(2-pyrrolidin-1-ylethylsulfanyl)acetic acid?
The InChIKey is UQDJUXAXQOVVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c10-8(11)7-12-6-5-9-3-1-2-4-9/h1-7H2,(H,10,11).
What are the key properties of 2-(2-pyrrolidin-1-ylethylsulfanyl)acetic acid?
2-(2-pyrrolidin-1-ylethylsulfanyl)acetic acid has a molecular weight of 189.28 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-1-ylethylsulfanyl)acetic acid is sourced from PubChem (CID 25219301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).