N-(1-cyanothiolan-1-yl)-2-(2,6-dichlorophenyl)acetamide

C13H14Cl2N2OS — CID 23500794

IUPACN-(1-cyanothiolan-1-yl)-2-(2,6-dichlorophenyl)acetamide
SMILESN#CS1(NC(=O)Cc2c(Cl)cccc2Cl)CCCC1
InChIInChI=1S/C13H14Cl2N2OS/c14-11-4-3-5-12(15)10(11)8-13(18)17-19(9-16)6-1-2-7-19/h3-5H,1-2,6-8H2,(H,17,18)
InChIKeyXPUTVGYSXIDOCL-UHFFFAOYSA-N
MW317.24 g/mol
LogP3.65
Rot. Bonds3

About N-(1-cyanothiolan-1-yl)-2-(2,6-dichlorophenyl)acetamide

N-(1-cyanothiolan-1-yl)-2-(2,6-dichlorophenyl)acetamide (PubChem CID 23500794) has the molecular formula C13H14Cl2N2OS and a molecular weight of 317.24 g/mol. Its IUPAC name is N-(1-cyanothiolan-1-yl)-2-(2,6-dichlorophenyl)acetamide.

Molecular Properties

Compound NameN-(1-cyanothiolan-1-yl)-2-(2,6-dichlorophenyl)acetamide
PubChem CID23500794
Molecular FormulaC13H14Cl2N2OS
Molecular Weight317.24 g/mol
Exact Mass316.02
IUPAC NameN-(1-cyanothiolan-1-yl)-2-(2,6-dichlorophenyl)acetamide
SMILESN#CS1(NC(=O)Cc2c(Cl)cccc2Cl)CCCC1
InChIInChI=1S/C13H14Cl2N2OS/c14-11-4-3-5-12(15)10(11)8-13(18)17-19(9-16)6-1-2-7-19/h3-5H,1-2,6-8H2,(H,17,18)
InChIKeyXPUTVGYSXIDOCL-UHFFFAOYSA-N
XLogP3.65
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanothiolan-1-yl)-2-(2,6-dichlorophenyl)acetamide?
The IUPAC name of N-(1-cyanothiolan-1-yl)-2-(2,6-dichlorophenyl)acetamide (CID 23500794) is N-(1-cyanothiolan-1-yl)-2-(2,6-dichlorophenyl)acetamide.
What is the SMILES notation for N-(1-cyanothiolan-1-yl)-2-(2,6-dichlorophenyl)acetamide?
The canonical SMILES for N-(1-cyanothiolan-1-yl)-2-(2,6-dichlorophenyl)acetamide is N#CS1(NC(=O)Cc2c(Cl)cccc2Cl)CCCC1.
What is the InChIKey of N-(1-cyanothiolan-1-yl)-2-(2,6-dichlorophenyl)acetamide?
The InChIKey is XPUTVGYSXIDOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2OS/c14-11-4-3-5-12(15)10(11)8-13(18)17-19(9-16)6-1-2-7-19/h3-5H,1-2,6-8H2,(H,17,18).
What are the key properties of N-(1-cyanothiolan-1-yl)-2-(2,6-dichlorophenyl)acetamide?
N-(1-cyanothiolan-1-yl)-2-(2,6-dichlorophenyl)acetamide has a molecular weight of 317.24 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanothiolan-1-yl)-2-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 23500794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).