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

C8H13Cl2NO2S — CID 79168125

IUPACN-(2,3-dichloroprop-2-enyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCC(Cl)=CCl)C1
InChIInChI=1S/C8H13Cl2NO2S/c9-4-7(10)5-11-8-2-1-3-14(12,13)6-8/h4,8,11H,1-3,5-6H2
InChIKeyLRXCDSISYYBOCO-UHFFFAOYSA-N
MW258.17 g/mol
LogP1.47
Rot. Bonds3

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

N-(2,3-dichloroprop-2-enyl)-1,1-dioxothian-3-amine (PubChem CID 79168125) has the molecular formula C8H13Cl2NO2S and a molecular weight of 258.17 g/mol. Its IUPAC name is N-(2,3-dichloroprop-2-enyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(2,3-dichloroprop-2-enyl)-1,1-dioxothian-3-amine
PubChem CID79168125
Molecular FormulaC8H13Cl2NO2S
Molecular Weight258.17 g/mol
Exact Mass257.00
IUPAC NameN-(2,3-dichloroprop-2-enyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCC(Cl)=CCl)C1
InChIInChI=1S/C8H13Cl2NO2S/c9-4-7(10)5-11-8-2-1-3-14(12,13)6-8/h4,8,11H,1-3,5-6H2
InChIKeyLRXCDSISYYBOCO-UHFFFAOYSA-N
XLogP1.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.17
LogP ≤ 51.47
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-dioxothian-3-amine?
The IUPAC name of N-(2,3-dichloroprop-2-enyl)-1,1-dioxothian-3-amine (CID 79168125) is N-(2,3-dichloroprop-2-enyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(2,3-dichloroprop-2-enyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(2,3-dichloroprop-2-enyl)-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCC(Cl)=CCl)C1.
What is the InChIKey of N-(2,3-dichloroprop-2-enyl)-1,1-dioxothian-3-amine?
The InChIKey is LRXCDSISYYBOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl2NO2S/c9-4-7(10)5-11-8-2-1-3-14(12,13)6-8/h4,8,11H,1-3,5-6H2.
What are the key properties of N-(2,3-dichloroprop-2-enyl)-1,1-dioxothian-3-amine?
N-(2,3-dichloroprop-2-enyl)-1,1-dioxothian-3-amine has a molecular weight of 258.17 g/mol, XLogP of 1.47, 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-dioxothian-3-amine is sourced from PubChem (CID 79168125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).