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

C8H14ClNO2S — CID 61058023

IUPAC2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C8H14ClNO2S/c1-7(9)4-10-5-8-2-3-13(11,12)6-8/h8,10H,1-6H2
InChIKeyAOJHIHNTPCIGLW-UHFFFAOYSA-N
MW223.72 g/mol
LogP0.76
Rot. Bonds4

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

2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine (PubChem CID 61058023) has the molecular formula C8H14ClNO2S and a molecular weight of 223.72 g/mol. Its IUPAC name is 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine
PubChem CID61058023
Molecular FormulaC8H14ClNO2S
Molecular Weight223.72 g/mol
Exact Mass223.04
IUPAC Name2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C8H14ClNO2S/c1-7(9)4-10-5-8-2-3-13(11,12)6-8/h8,10H,1-6H2
InChIKeyAOJHIHNTPCIGLW-UHFFFAOYSA-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

Analyze 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-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 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine (CID 61058023) is 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine is C=C(Cl)CNCC1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine?
The InChIKey is AOJHIHNTPCIGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2S/c1-7(9)4-10-5-8-2-3-13(11,12)6-8/h8,10H,1-6H2.
What are the key properties of 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine?
2-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 2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 61058023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).