S-(2-phenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate

C20H27NO3S — CID 10155516

IUPACS-(2-phenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCc1ccccc1
InChIInChI=1S/C20H27NO3S/c1-4-20(2,3)17(22)18(23)21-13-8-11-16(21)19(24)25-14-12-15-9-6-5-7-10-15/h5-7,9-10,16H,4,8,11-14H2,1-3H3/t16-/m0/s1
InChIKeyPSKXJOTVPOZHPG-INIZCTEOSA-N
MW361.51 g/mol
LogP3.49
Rot. Bonds7

About S-(2-phenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate

S-(2-phenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (PubChem CID 10155516) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is S-(2-phenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameS-(2-phenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
PubChem CID10155516
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC NameS-(2-phenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCc1ccccc1
InChIInChI=1S/C20H27NO3S/c1-4-20(2,3)17(22)18(23)21-13-8-11-16(21)19(24)25-14-12-15-9-6-5-7-10-15/h5-7,9-10,16H,4,8,11-14H2,1-3H3/t16-/m0/s1
InChIKeyPSKXJOTVPOZHPG-INIZCTEOSA-N
XLogP3.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-phenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The IUPAC name of S-(2-phenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (CID 10155516) is S-(2-phenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for S-(2-phenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The canonical SMILES for S-(2-phenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCc1ccccc1.
What is the InChIKey of S-(2-phenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The InChIKey is PSKXJOTVPOZHPG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-4-20(2,3)17(22)18(23)21-13-8-11-16(21)19(24)25-14-12-15-9-6-5-7-10-15/h5-7,9-10,16H,4,8,11-14H2,1-3H3/t16-/m0/s1.
What are the key properties of S-(2-phenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
S-(2-phenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate has a molecular weight of 361.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-phenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 10155516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).