(E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine

C9H16ClNO2S — CID 81429557

IUPAC(E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine
SMILESO=S1(=O)CCCC1CNC/C=C/CCl
InChIInChI=1S/C9H16ClNO2S/c10-5-1-2-6-11-8-9-4-3-7-14(9,12)13/h1-2,9,11H,3-8H2/b2-1+
InChIKeyNNCDZTSTZLGQDF-OWOJBTEDSA-N
MW237.75 g/mol
LogP0.95
Rot. Bonds5

About (E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine

(E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine (PubChem CID 81429557) has the molecular formula C9H16ClNO2S and a molecular weight of 237.75 g/mol. Its IUPAC name is (E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine
PubChem CID81429557
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC Name(E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine
SMILESO=S1(=O)CCCC1CNC/C=C/CCl
InChIInChI=1S/C9H16ClNO2S/c10-5-1-2-6-11-8-9-4-3-7-14(9,12)13/h1-2,9,11H,3-8H2/b2-1+
InChIKeyNNCDZTSTZLGQDF-OWOJBTEDSA-N
XLogP0.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-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)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine (CID 81429557) is (E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine is O=S1(=O)CCCC1CNC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine?
The InChIKey is NNCDZTSTZLGQDF-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H16ClNO2S/c10-5-1-2-6-11-8-9-4-3-7-14(9,12)13/h1-2,9,11H,3-8H2/b2-1+.
What are the key properties of (E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine?
(E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine has a molecular weight of 237.75 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine is sourced from PubChem (CID 81429557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).