methyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate

C16H19NO3S2 — CID 91978394

IUPACmethyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=S)SCCC(=O)c1ccccc1
InChIInChI=1S/C16H19NO3S2/c1-20-15(19)13-8-5-10-17(13)16(21)22-11-9-14(18)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-/m0/s1
InChIKeyYYXMGJMHVLDJIF-ZDUSSCGKSA-N
MW337.47 g/mol
LogP2.91
Rot. Bonds5

About methyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate

methyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate (PubChem CID 91978394) has the molecular formula C16H19NO3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is methyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate
PubChem CID91978394
Molecular FormulaC16H19NO3S2
Molecular Weight337.47 g/mol
Exact Mass337.08
IUPAC Namemethyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=S)SCCC(=O)c1ccccc1
InChIInChI=1S/C16H19NO3S2/c1-20-15(19)13-8-5-10-17(13)16(21)22-11-9-14(18)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-/m0/s1
InChIKeyYYXMGJMHVLDJIF-ZDUSSCGKSA-N
XLogP2.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate (CID 91978394) is methyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=S)SCCC(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate?
The InChIKey is YYXMGJMHVLDJIF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO3S2/c1-20-15(19)13-8-5-10-17(13)16(21)22-11-9-14(18)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-/m0/s1.
What are the key properties of methyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate?
methyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate has a molecular weight of 337.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(3-oxo-3-phenylpropyl)sulfanylcarbothioylpyrrolidine-2-carboxylate is sourced from PubChem (CID 91978394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).