propanethioyl (2S)-pyrrolidine-2-carboxylate

C8H13NO2S — CID 88795719

IUPACpropanethioyl (2S)-pyrrolidine-2-carboxylate
SMILESCCC(=S)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C8H13NO2S/c1-2-7(12)11-8(10)6-4-3-5-9-6/h6,9H,2-5H2,1H3/t6-/m0/s1
InChIKeyCNBXPPCZFQSCCO-LURJTMIESA-N
MW187.26 g/mol
LogP1.02
Rot. Bonds2

About propanethioyl (2S)-pyrrolidine-2-carboxylate

propanethioyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 88795719) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is propanethioyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropanethioyl (2S)-pyrrolidine-2-carboxylate
PubChem CID88795719
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Namepropanethioyl (2S)-pyrrolidine-2-carboxylate
SMILESCCC(=S)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C8H13NO2S/c1-2-7(12)11-8(10)6-4-3-5-9-6/h6,9H,2-5H2,1H3/t6-/m0/s1
InChIKeyCNBXPPCZFQSCCO-LURJTMIESA-N
XLogP1.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate
CID 139434827
decanoyl (2S)-pyrrolidine-2-carboxylate
CID 89052284
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate
CID 88771059
[(2R)-pyrrolidin-2-yl] (2R)-pyrrolidine-2-carboxylate
CID 162533154
2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate
CID 175823101
ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204
3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid
CID 88797327
tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
chloromethyl pyrrolidine-2-carboxylate
CID 68787302

Frequently Asked Questions

What is the IUPAC name of propanethioyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of propanethioyl (2S)-pyrrolidine-2-carboxylate (CID 88795719) is propanethioyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for propanethioyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for propanethioyl (2S)-pyrrolidine-2-carboxylate is CCC(=S)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of propanethioyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is CNBXPPCZFQSCCO-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-7(12)11-8(10)6-4-3-5-9-6/h6,9H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of propanethioyl (2S)-pyrrolidine-2-carboxylate?
propanethioyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 187.26 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanethioyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88795719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).