N-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine

C7H11Cl2NO2S — CID 79168391

IUPACN-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC(Cl)=CCl)C1
InChIInChI=1S/C7H11Cl2NO2S/c8-3-6(9)4-10-7-1-2-13(11,12)5-7/h3,7,10H,1-2,4-5H2
InChIKeyXIFQKZFSOMUYLO-UHFFFAOYSA-N
MW244.14 g/mol
LogP1.08
Rot. Bonds3

About N-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine

N-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine (PubChem CID 79168391) has the molecular formula C7H11Cl2NO2S and a molecular weight of 244.14 g/mol. Its IUPAC name is N-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine
PubChem CID79168391
Molecular FormulaC7H11Cl2NO2S
Molecular Weight244.14 g/mol
Exact Mass242.99
IUPAC NameN-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC(Cl)=CCl)C1
InChIInChI=1S/C7H11Cl2NO2S/c8-3-6(9)4-10-7-1-2-13(11,12)5-7/h3,7,10H,1-2,4-5H2
InChIKeyXIFQKZFSOMUYLO-UHFFFAOYSA-N
XLogP1.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine (CID 79168391) is N-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCC(Cl)=CCl)C1.
What is the InChIKey of N-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine?
The InChIKey is XIFQKZFSOMUYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl2NO2S/c8-3-6(9)4-10-7-1-2-13(11,12)5-7/h3,7,10H,1-2,4-5H2.
What are the key properties of N-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine?
N-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine has a molecular weight of 244.14 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 79168391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).