(E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine

C12H21FINS — CID 146474497

IUPAC(E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine
SMILESCC/C=C(\CC)S1(C/C(=C/F)CNI)CC1
InChIInChI=1S/C12H21FINS/c1-3-5-12(4-2)16(6-7-16)10-11(8-13)9-15-14/h5,8,15H,3-4,6-7,9-10H2,1-2H3/b11-8+,12-5+
InChIKeyDBDIKAMWWCYABZ-OEBNHILSSA-N
MW357.28 g/mol
LogP4.30
Rot. Bonds7

About (E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine

(E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine (PubChem CID 146474497) has the molecular formula C12H21FINS and a molecular weight of 357.28 g/mol. Its IUPAC name is (E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine
PubChem CID146474497
Molecular FormulaC12H21FINS
Molecular Weight357.28 g/mol
Exact Mass357.04
IUPAC Name(E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine
SMILESCC/C=C(\CC)S1(C/C(=C/F)CNI)CC1
InChIInChI=1S/C12H21FINS/c1-3-5-12(4-2)16(6-7-16)10-11(8-13)9-15-14/h5,8,15H,3-4,6-7,9-10H2,1-2H3/b11-8+,12-5+
InChIKeyDBDIKAMWWCYABZ-OEBNHILSSA-N
XLogP4.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine (CID 146474497) is (E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine is CC/C=C(\CC)S1(C/C(=C/F)CNI)CC1.
What is the InChIKey of (E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine?
The InChIKey is DBDIKAMWWCYABZ-OEBNHILSSA-N. The full InChI is InChI=1S/C12H21FINS/c1-3-5-12(4-2)16(6-7-16)10-11(8-13)9-15-14/h5,8,15H,3-4,6-7,9-10H2,1-2H3/b11-8+,12-5+.
What are the key properties of (E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine?
(E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine has a molecular weight of 357.28 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[[1-[(E)-hex-3-en-3-yl]thiiran-1-yl]methyl]-N-iodoprop-2-en-1-amine is sourced from PubChem (CID 146474497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).