(4,4-diphenyl-2-propan-2-ylpyrrolidin-1-yl) thiohypoiodite

C19H22INS — CID 135207767

IUPAC(4,4-diphenyl-2-propan-2-ylpyrrolidin-1-yl) thiohypoiodite
SMILESCC(C)C1CC(c2ccccc2)(c2ccccc2)CN1SI
InChIInChI=1S/C19H22INS/c1-15(2)18-13-19(14-21(18)22-20,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3
InChIKeyAHJVPRJTLCFBFP-UHFFFAOYSA-N
MW423.36 g/mol
LogP5.70
Rot. Bonds4

About (4,4-diphenyl-2-propan-2-ylpyrrolidin-1-yl) thiohypoiodite

(4,4-diphenyl-2-propan-2-ylpyrrolidin-1-yl) thiohypoiodite (PubChem CID 135207767) has the molecular formula C19H22INS and a molecular weight of 423.36 g/mol. Its IUPAC name is (4,4-diphenyl-2-propan-2-ylpyrrolidin-1-yl) thiohypoiodite.

Molecular Properties

Compound Name(4,4-diphenyl-2-propan-2-ylpyrrolidin-1-yl) thiohypoiodite
PubChem CID135207767
Molecular FormulaC19H22INS
Molecular Weight423.36 g/mol
Exact Mass423.05
IUPAC Name(4,4-diphenyl-2-propan-2-ylpyrrolidin-1-yl) thiohypoiodite
SMILESCC(C)C1CC(c2ccccc2)(c2ccccc2)CN1SI
InChIInChI=1S/C19H22INS/c1-15(2)18-13-19(14-21(18)22-20,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3
InChIKeyAHJVPRJTLCFBFP-UHFFFAOYSA-N
XLogP5.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.36
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4-diphenyl-2-propan-2-ylpyrrolidin-1-yl) thiohypoiodite?
The IUPAC name of (4,4-diphenyl-2-propan-2-ylpyrrolidin-1-yl) thiohypoiodite (CID 135207767) is (4,4-diphenyl-2-propan-2-ylpyrrolidin-1-yl) thiohypoiodite.
What is the SMILES notation for (4,4-diphenyl-2-propan-2-ylpyrrolidin-1-yl) thiohypoiodite?
The canonical SMILES for (4,4-diphenyl-2-propan-2-ylpyrrolidin-1-yl) thiohypoiodite is CC(C)C1CC(c2ccccc2)(c2ccccc2)CN1SI.
What is the InChIKey of (4,4-diphenyl-2-propan-2-ylpyrrolidin-1-yl) thiohypoiodite?
The InChIKey is AHJVPRJTLCFBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22INS/c1-15(2)18-13-19(14-21(18)22-20,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3.
What are the key properties of (4,4-diphenyl-2-propan-2-ylpyrrolidin-1-yl) thiohypoiodite?
(4,4-diphenyl-2-propan-2-ylpyrrolidin-1-yl) thiohypoiodite has a molecular weight of 423.36 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-diphenyl-2-propan-2-ylpyrrolidin-1-yl) thiohypoiodite is sourced from PubChem (CID 135207767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).