[4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane

C16H30F2INOS — CID 142350691

IUPAC[4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane
SMILESC/C=C\C(=C/CC)CN1CC(OSI)C(F)(F)C1.CC.CC
InChIInChI=1S/C12H18F2INOS.2C2H6/c1-3-5-10(6-4-2)7-16-8-11(17-18-15)12(13,14)9-16;2*1-2/h3,5-6,11H,4,7-9H2,1-2H3;2*1-2H3/b5-3-,10-6+;;
InChIKeyREIJKFDPJKRDII-PKCFVQNSSA-N
MW449.39 g/mol
LogP6.29
Rot. Bonds6

About [4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane

[4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane (PubChem CID 142350691) has the molecular formula C16H30F2INOS and a molecular weight of 449.39 g/mol. Its IUPAC name is [4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane.

Molecular Properties

Compound Name[4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane
PubChem CID142350691
Molecular FormulaC16H30F2INOS
Molecular Weight449.39 g/mol
Exact Mass449.11
IUPAC Name[4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane
SMILESC/C=C\C(=C/CC)CN1CC(OSI)C(F)(F)C1.CC.CC
InChIInChI=1S/C12H18F2INOS.2C2H6/c1-3-5-10(6-4-2)7-16-8-11(17-18-15)12(13,14)9-16;2*1-2/h3,5-6,11H,4,7-9H2,1-2H3;2*1-2H3/b5-3-,10-6+;;
InChIKeyREIJKFDPJKRDII-PKCFVQNSSA-N
XLogP6.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane?
The IUPAC name of [4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane (CID 142350691) is [4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane.
What is the SMILES notation for [4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane?
The canonical SMILES for [4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane is C/C=C\C(=C/CC)CN1CC(OSI)C(F)(F)C1.CC.CC.
What is the InChIKey of [4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane?
The InChIKey is REIJKFDPJKRDII-PKCFVQNSSA-N. The full InChI is InChI=1S/C12H18F2INOS.2C2H6/c1-3-5-10(6-4-2)7-16-8-11(17-18-15)12(13,14)9-16;2*1-2/h3,5-6,11H,4,7-9H2,1-2H3;2*1-2H3/b5-3-,10-6+;;.
What are the key properties of [4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane?
[4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane has a molecular weight of 449.39 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-1-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]pyrrolidin-3-yl]oxy thiohypoiodite;ethane is sourced from PubChem (CID 142350691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).