S-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate

C22H29NO3S — CID 10200249

IUPACS-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate
SMILESO=C(C(=O)N1CCC[C@H]1C(=O)SCCCc1ccccc1)C1CCCCC1
InChIInChI=1S/C22H29NO3S/c24-20(18-12-5-2-6-13-18)21(25)23-15-7-14-19(23)22(26)27-16-8-11-17-9-3-1-4-10-17/h1,3-4,9-10,18-19H,2,5-8,11-16H2/t19-/m0/s1
InChIKeyCFTNUVBIHRIZGX-IBGZPJMESA-N
MW387.55 g/mol
LogP4.02
Rot. Bonds7

About S-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate

S-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate (PubChem CID 10200249) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is S-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameS-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate
PubChem CID10200249
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC NameS-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate
SMILESO=C(C(=O)N1CCC[C@H]1C(=O)SCCCc1ccccc1)C1CCCCC1
InChIInChI=1S/C22H29NO3S/c24-20(18-12-5-2-6-13-18)21(25)23-15-7-14-19(23)22(26)27-16-8-11-17-9-3-1-4-10-17/h1,3-4,9-10,18-19H,2,5-8,11-16H2/t19-/m0/s1
InChIKeyCFTNUVBIHRIZGX-IBGZPJMESA-N
XLogP4.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate?
The IUPAC name of S-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate (CID 10200249) is S-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for S-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate?
The canonical SMILES for S-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate is O=C(C(=O)N1CCC[C@H]1C(=O)SCCCc1ccccc1)C1CCCCC1.
What is the InChIKey of S-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate?
The InChIKey is CFTNUVBIHRIZGX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29NO3S/c24-20(18-12-5-2-6-13-18)21(25)23-15-7-14-19(23)22(26)27-16-8-11-17-9-3-1-4-10-17/h1,3-4,9-10,18-19H,2,5-8,11-16H2/t19-/m0/s1.
What are the key properties of S-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate?
S-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate has a molecular weight of 387.55 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-phenylpropyl) (2S)-1-(2-cyclohexyl-2-oxoacetyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 10200249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).