pyrrolidin-2-one;3-sulfanylpropanoic acid

C7H13NO3S — CID 88525962

IUPACpyrrolidin-2-one;3-sulfanylpropanoic acid
SMILESO=C(O)CCS.O=C1CCCN1
InChIInChI=1S/C4H7NO.C3H6O2S/c6-4-2-1-3-5-4;4-3(5)1-2-6/h1-3H2,(H,5,6);6H,1-2H2,(H,4,5)
InChIKeyNFVYMUSJEAWDIF-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.29
Rot. Bonds2

About pyrrolidin-2-one;3-sulfanylpropanoic acid

pyrrolidin-2-one;3-sulfanylpropanoic acid (PubChem CID 88525962) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is pyrrolidin-2-one;3-sulfanylpropanoic acid.

Molecular Properties

Compound Namepyrrolidin-2-one;3-sulfanylpropanoic acid
PubChem CID88525962
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Namepyrrolidin-2-one;3-sulfanylpropanoic acid
SMILESO=C(O)CCS.O=C1CCCN1
InChIInChI=1S/C4H7NO.C3H6O2S/c6-4-2-1-3-5-4;4-3(5)1-2-6/h1-3H2,(H,5,6);6H,1-2H2,(H,4,5)
InChIKeyNFVYMUSJEAWDIF-UHFFFAOYSA-N
XLogP0.29
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-2-one;3-sulfanylpropanoic acid?
The IUPAC name of pyrrolidin-2-one;3-sulfanylpropanoic acid (CID 88525962) is pyrrolidin-2-one;3-sulfanylpropanoic acid.
What is the SMILES notation for pyrrolidin-2-one;3-sulfanylpropanoic acid?
The canonical SMILES for pyrrolidin-2-one;3-sulfanylpropanoic acid is O=C(O)CCS.O=C1CCCN1.
What is the InChIKey of pyrrolidin-2-one;3-sulfanylpropanoic acid?
The InChIKey is NFVYMUSJEAWDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C3H6O2S/c6-4-2-1-3-5-4;4-3(5)1-2-6/h1-3H2,(H,5,6);6H,1-2H2,(H,4,5).
What are the key properties of pyrrolidin-2-one;3-sulfanylpropanoic acid?
pyrrolidin-2-one;3-sulfanylpropanoic acid has a molecular weight of 191.25 g/mol, XLogP of 0.29, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-2-one;3-sulfanylpropanoic acid is sourced from PubChem (CID 88525962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).