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

C8H14ClNO2S — CID 107899749

IUPAC(E)-3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine
SMILESO=S1(=O)CCC(CNC/C=C/Cl)C1
InChIInChI=1S/C8H14ClNO2S/c9-3-1-4-10-6-8-2-5-13(11,12)7-8/h1,3,8,10H,2,4-7H2/b3-1+
InChIKeyJIPQGAZIKFBYKT-HNQUOIGGSA-N
MW223.72 g/mol
LogP0.76
Rot. Bonds4

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

(E)-3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine (PubChem CID 107899749) has the molecular formula C8H14ClNO2S and a molecular weight of 223.72 g/mol. Its IUPAC name is (E)-3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine
PubChem CID107899749
Molecular FormulaC8H14ClNO2S
Molecular Weight223.72 g/mol
Exact Mass223.04
IUPAC Name(E)-3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine
SMILESO=S1(=O)CCC(CNC/C=C/Cl)C1
InChIInChI=1S/C8H14ClNO2S/c9-3-1-4-10-6-8-2-5-13(11,12)7-8/h1,3,8,10H,2,4-7H2/b3-1+
InChIKeyJIPQGAZIKFBYKT-HNQUOIGGSA-N
XLogP0.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.72
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine chloride
CID 49876776
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
N-(2,3-dichloroprop-2-enyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 79168317
(E)-2,3-dichloro-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine
CID 81039673
(E)-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]but-2-en-1-amine
CID 81429533
(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-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 106437279

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine (CID 107899749) is (E)-3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine is O=S1(=O)CCC(CNC/C=C/Cl)C1.
What is the InChIKey of (E)-3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine?
The InChIKey is JIPQGAZIKFBYKT-HNQUOIGGSA-N. The full InChI is InChI=1S/C8H14ClNO2S/c9-3-1-4-10-6-8-2-5-13(11,12)7-8/h1,3,8,10H,2,4-7H2/b3-1+.
What are the key properties of (E)-3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine?
(E)-3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine has a molecular weight of 223.72 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 107899749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).