pyrrolidine-3-carboxylic acid;thian-2-one

C10H17NO3S — CID 70559158

IUPACpyrrolidine-3-carboxylic acid;thian-2-one
SMILESO=C(O)C1CCNC1.O=C1CCCCS1
InChIInChI=1S/C5H9NO2.C5H8OS/c7-5(8)4-1-2-6-3-4;6-5-3-1-2-4-7-5/h4,6H,1-3H2,(H,7,8);1-4H2
InChIKeyZFXMSHAUTBJGCN-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.11
Rot. Bonds1

About pyrrolidine-3-carboxylic acid;thian-2-one

pyrrolidine-3-carboxylic acid;thian-2-one (PubChem CID 70559158) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is pyrrolidine-3-carboxylic acid;thian-2-one.

Molecular Properties

Compound Namepyrrolidine-3-carboxylic acid;thian-2-one
PubChem CID70559158
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Namepyrrolidine-3-carboxylic acid;thian-2-one
SMILESO=C(O)C1CCNC1.O=C1CCCCS1
InChIInChI=1S/C5H9NO2.C5H8OS/c7-5(8)4-1-2-6-3-4;6-5-3-1-2-4-7-5/h4,6H,1-3H2,(H,7,8);1-4H2
InChIKeyZFXMSHAUTBJGCN-UHFFFAOYSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrolidine-3-carboxylic acid;thian-2-one?
The IUPAC name of pyrrolidine-3-carboxylic acid;thian-2-one (CID 70559158) is pyrrolidine-3-carboxylic acid;thian-2-one.
What is the SMILES notation for pyrrolidine-3-carboxylic acid;thian-2-one?
The canonical SMILES for pyrrolidine-3-carboxylic acid;thian-2-one is O=C(O)C1CCNC1.O=C1CCCCS1.
What is the InChIKey of pyrrolidine-3-carboxylic acid;thian-2-one?
The InChIKey is ZFXMSHAUTBJGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2.C5H8OS/c7-5(8)4-1-2-6-3-4;6-5-3-1-2-4-7-5/h4,6H,1-3H2,(H,7,8);1-4H2.
What are the key properties of pyrrolidine-3-carboxylic acid;thian-2-one?
pyrrolidine-3-carboxylic acid;thian-2-one has a molecular weight of 231.32 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-3-carboxylic acid;thian-2-one is sourced from PubChem (CID 70559158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).