2-(2-chlorophenoxy)ethanethioamide

C8H8ClNOS — CID 2743552

IUPAC2-(2-chlorophenoxy)ethanethioamide
SMILESNC(=S)COc1ccccc1Cl
InChIInChI=1S/C8H8ClNOS/c9-6-3-1-2-4-7(6)11-5-8(10)12/h1-4H,5H2,(H2,10,12)
InChIKeyYVAJKXSZBMTZMX-UHFFFAOYSA-N
MW201.68 g/mol
LogP2.00
Rot. Bonds3

About 2-(2-chlorophenoxy)ethanethioamide

2-(2-chlorophenoxy)ethanethioamide (PubChem CID 2743552) has the molecular formula C8H8ClNOS and a molecular weight of 201.68 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)ethanethioamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)ethanethioamide
PubChem CID2743552
Molecular FormulaC8H8ClNOS
Molecular Weight201.68 g/mol
Exact Mass201.00
IUPAC Name2-(2-chlorophenoxy)ethanethioamide
SMILESNC(=S)COc1ccccc1Cl
InChIInChI=1S/C8H8ClNOS/c9-6-3-1-2-4-7(6)11-5-8(10)12/h1-4H,5H2,(H2,10,12)
InChIKeyYVAJKXSZBMTZMX-UHFFFAOYSA-N
XLogP2.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.68
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)ethanethioamide?
The IUPAC name of 2-(2-chlorophenoxy)ethanethioamide (CID 2743552) is 2-(2-chlorophenoxy)ethanethioamide.
What is the SMILES notation for 2-(2-chlorophenoxy)ethanethioamide?
The canonical SMILES for 2-(2-chlorophenoxy)ethanethioamide is NC(=S)COc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenoxy)ethanethioamide?
The InChIKey is YVAJKXSZBMTZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNOS/c9-6-3-1-2-4-7(6)11-5-8(10)12/h1-4H,5H2,(H2,10,12).
What are the key properties of 2-(2-chlorophenoxy)ethanethioamide?
2-(2-chlorophenoxy)ethanethioamide has a molecular weight of 201.68 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)ethanethioamide is sourced from PubChem (CID 2743552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).