(E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine

C9H16ClNO2S — CID 81429533

IUPAC(E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine
SMILESO=S1(=O)CCC(CNC/C=C/CCl)C1
InChIInChI=1S/C9H16ClNO2S/c10-4-1-2-5-11-7-9-3-6-14(12,13)8-9/h1-2,9,11H,3-8H2/b2-1+
InChIKeyHUVONYHXZVUECH-OWOJBTEDSA-N
MW237.75 g/mol
LogP0.81
Rot. Bonds5

About (E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine

(E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine (PubChem CID 81429533) 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-3-yl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine
PubChem CID81429533
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC Name(E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine
SMILESO=S1(=O)CCC(CNC/C=C/CCl)C1
InChIInChI=1S/C9H16ClNO2S/c10-4-1-2-5-11-7-9-3-6-14(12,13)8-9/h1-2,9,11H,3-8H2/b2-1+
InChIKeyHUVONYHXZVUECH-OWOJBTEDSA-N
XLogP0.81
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 ≤ 50.81
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'}

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Related Compounds

2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine
CID 61058023
N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine
CID 62140692
N-[(1,1-dioxothiolan-3-yl)methyl]but-3-en-1-amine
CID 64314879
2,3-dichloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine
CID 79167351
(E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine
CID 81429265
N-[(E)-4-chlorobut-2-enyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 81429289
(E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine
CID 81429557
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine
CID 81430968
N-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81430992
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbut-2-en-1-amine
CID 103817582
(E)-4-chloro-N-(2-ethylsulfonylethyl)but-2-en-1-amine
CID 105776867
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine
CID 106437541

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine (CID 81429533) is (E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine is O=S1(=O)CCC(CNC/C=C/CCl)C1.
What is the InChIKey of (E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine?
The InChIKey is HUVONYHXZVUECH-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H16ClNO2S/c10-4-1-2-5-11-7-9-3-6-14(12,13)8-9/h1-2,9,11H,3-8H2/b2-1+.
What are the key properties of (E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine?
(E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine has a molecular weight of 237.75 g/mol, XLogP of 0.81, 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-3-yl)methyl]but-2-en-1-amine is sourced from PubChem (CID 81429533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).