O-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate

C22H25NOS — CID 102588584

IUPACO-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate
SMILESS=C(OC(/C=C/c1ccccc1)CCc1ccccc1)N1CCCC1
InChIInChI=1S/C22H25NOS/c25-22(23-17-7-8-18-23)24-21(15-13-19-9-3-1-4-10-19)16-14-20-11-5-2-6-12-20/h1-6,9-13,15,21H,7-8,14,16-18H2/b15-13+
InChIKeyGLUSQRCTEMHPLY-FYWRMAATSA-N
MW351.52 g/mol
LogP5.10
Rot. Bonds6

About O-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate

O-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate (PubChem CID 102588584) has the molecular formula C22H25NOS and a molecular weight of 351.52 g/mol. Its IUPAC name is O-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate.

Molecular Properties

Compound NameO-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate
PubChem CID102588584
Molecular FormulaC22H25NOS
Molecular Weight351.52 g/mol
Exact Mass351.17
IUPAC NameO-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate
SMILESS=C(OC(/C=C/c1ccccc1)CCc1ccccc1)N1CCCC1
InChIInChI=1S/C22H25NOS/c25-22(23-17-7-8-18-23)24-21(15-13-19-9-3-1-4-10-19)16-14-20-11-5-2-6-12-20/h1-6,9-13,15,21H,7-8,14,16-18H2/b15-13+
InChIKeyGLUSQRCTEMHPLY-FYWRMAATSA-N
XLogP5.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 O-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate?
The IUPAC name of O-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate (CID 102588584) is O-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate.
What is the SMILES notation for O-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate?
The canonical SMILES for O-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate is S=C(OC(/C=C/c1ccccc1)CCc1ccccc1)N1CCCC1.
What is the InChIKey of O-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate?
The InChIKey is GLUSQRCTEMHPLY-FYWRMAATSA-N. The full InChI is InChI=1S/C22H25NOS/c25-22(23-17-7-8-18-23)24-21(15-13-19-9-3-1-4-10-19)16-14-20-11-5-2-6-12-20/h1-6,9-13,15,21H,7-8,14,16-18H2/b15-13+.
What are the key properties of O-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate?
O-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate has a molecular weight of 351.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate is sourced from PubChem (CID 102588584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).